REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e4c_1_A DATA FIRST_RESID 126 DATA SEQUENCE SSGSEGNVKL CSLEEAQRIW KQKSAEIYPI MDKSSRTRLA LIICNEEFDS DATA SEQUENCE IPRRTGAEVD ITGMTMLLQN LGYSVDVKKN LTASDMTTEL EAFAHRPEHK DATA SEQUENCE TSDSTFLVFM SHGIREGICG KKHSEQVPDI LQLNAIFNML NTKNCPSLKD DATA SEQUENCE KPKVIIIQAA RGDSPGVVWF KDSXXXXXXX XLPTTEEFED DAIKKAHIEK DATA SEQUENCE DFIAFCSSTP DNVSWRHPTM GSVFIGRLIE HMQEYACSCD VEEIFRKVRF DATA SEQUENCE SFEQPDGRAQ MPTTERVTLT RCFYLFPGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 126 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.586 174.600 -0.023 0.000 1.055 126 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 126 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 127 S N 0.980 116.666 115.700 -0.023 0.000 2.593 127 S HA 0.788 5.201 4.470 -0.095 0.000 0.269 127 S C 0.692 175.278 174.600 -0.024 0.000 1.334 127 S CA 0.382 58.567 58.200 -0.026 0.000 1.015 127 S CB 1.105 64.290 63.200 -0.026 0.000 0.912 127 S HN 1.268 nan 8.310 nan 0.000 0.541 128 G N 0.703 109.488 108.800 -0.025 0.000 3.321 128 G HA2 0.344 4.247 3.960 -0.095 0.000 0.169 128 G HA3 0.344 4.247 3.960 -0.095 0.000 0.169 128 G C 0.917 175.803 174.900 -0.022 0.000 1.153 128 G CA 0.103 45.188 45.100 -0.023 0.000 1.007 128 G HN 1.189 nan 8.290 nan 0.000 0.668 129 S N 0.332 116.018 115.700 -0.023 0.000 2.387 129 S HA -0.126 4.287 4.470 -0.095 0.000 0.230 129 S C 1.696 176.284 174.600 -0.019 0.000 1.035 129 S CA 2.290 60.478 58.200 -0.020 0.000 1.014 129 S CB -0.274 62.913 63.200 -0.022 0.000 0.836 129 S HN 0.417 nan 8.310 nan 0.000 0.466 130 E N 1.616 121.801 120.200 -0.024 0.000 2.427 130 E HA 0.327 4.620 4.350 -0.095 0.000 0.196 130 E C 1.609 178.194 176.600 -0.025 0.000 1.028 130 E CA 0.468 56.854 56.400 -0.023 0.000 0.864 130 E CB -0.613 29.069 29.700 -0.030 0.000 0.813 130 E HN 0.648 nan 8.360 nan 0.000 0.514 131 G N 1.670 110.455 108.800 -0.025 0.000 2.651 131 G HA2 -0.422 3.481 3.960 -0.095 0.000 0.315 131 G HA3 -0.422 3.481 3.960 -0.095 0.000 0.315 131 G C 0.666 175.547 174.900 -0.032 0.000 1.258 131 G CA 0.489 45.573 45.100 -0.027 0.000 1.002 131 G HN 0.328 nan 8.290 nan 0.000 0.551 132 N N 0.483 119.161 118.700 -0.036 0.000 2.322 132 N HA 0.170 4.854 4.740 -0.095 0.000 0.194 132 N C 0.621 176.100 175.510 -0.052 0.000 1.126 132 N CA 0.462 53.485 53.050 -0.044 0.000 0.845 132 N CB 0.543 39.003 38.487 -0.046 0.000 0.976 132 N HN 0.379 nan 8.380 nan 0.000 0.475 133 V N 1.730 121.617 119.914 -0.045 0.000 2.521 133 V HA -0.002 4.061 4.120 -0.095 0.000 0.286 133 V C 0.871 176.937 176.094 -0.046 0.000 1.034 133 V CA -0.351 61.921 62.300 -0.047 0.000 1.045 133 V CB 0.624 32.427 31.823 -0.033 0.000 0.974 133 V HN 0.042 nan 8.190 nan 0.000 0.480 134 K N 4.144 124.509 120.400 -0.059 0.000 2.379 134 K HA 0.239 4.503 4.320 -0.095 0.000 0.284 134 K C -0.590 175.994 176.600 -0.026 0.000 1.044 134 K CA -0.601 55.654 56.287 -0.053 0.000 0.974 134 K CB 0.411 32.864 32.500 -0.079 0.000 0.962 134 K HN 0.374 nan 8.250 nan 0.000 0.474 135 L N 4.195 125.406 121.223 -0.020 0.000 2.397 135 L HA 0.112 4.396 4.340 -0.095 0.000 0.271 135 L C -0.109 176.780 176.870 0.032 0.000 1.148 135 L CA -0.065 54.771 54.840 -0.007 0.000 0.825 135 L CB 0.872 42.910 42.059 -0.035 0.000 1.117 135 L HN 0.714 nan 8.230 nan 0.000 0.456 136 C N 3.800 123.151 119.300 0.085 0.000 2.464 136 C HA 0.455 4.858 4.460 -0.095 0.000 0.370 136 C C 1.066 176.177 174.990 0.202 0.000 1.267 136 C CA -0.793 58.328 59.018 0.173 0.000 1.781 136 C CB -1.072 26.852 27.740 0.306 0.000 2.431 136 C HN 0.942 nan 8.230 nan 0.000 0.556 137 S N 5.748 121.538 115.700 0.151 0.000 2.596 137 S HA 0.112 4.526 4.470 -0.095 0.000 0.260 137 S C 1.220 175.967 174.600 0.244 0.000 1.336 137 S CA -0.463 57.821 58.200 0.140 0.000 0.993 137 S CB 0.465 63.712 63.200 0.078 0.000 0.923 137 S HN 0.856 nan 8.310 nan 0.000 0.567 138 L N 0.477 121.822 121.223 0.203 0.000 2.012 138 L HA -0.150 4.134 4.340 -0.095 0.000 0.210 138 L C 2.642 179.545 176.870 0.055 0.000 1.073 138 L CA 2.065 57.000 54.840 0.158 0.000 0.748 138 L CB -0.773 41.350 42.059 0.107 0.000 0.891 138 L HN 0.794 nan 8.230 nan 0.000 0.431 139 E N 0.139 120.372 120.200 0.056 0.000 2.038 139 E HA -0.260 4.033 4.350 -0.095 0.000 0.195 139 E C 2.000 178.628 176.600 0.046 0.000 1.000 139 E CA 1.563 57.986 56.400 0.038 0.000 0.803 139 E CB -0.173 29.548 29.700 0.035 0.000 0.750 139 E HN 0.476 nan 8.360 nan 0.000 0.448 140 E N 0.056 120.298 120.200 0.070 0.000 2.070 140 E HA -0.243 4.050 4.350 -0.095 0.000 0.197 140 E C 2.063 178.720 176.600 0.094 0.000 1.004 140 E CA 1.152 57.600 56.400 0.081 0.000 0.805 140 E CB -0.215 29.548 29.700 0.105 0.000 0.744 140 E HN 0.295 nan 8.360 nan 0.000 0.451 141 A N 1.212 124.092 122.820 0.099 0.000 1.898 141 A HA -0.214 4.050 4.320 -0.095 0.000 0.216 141 A C 2.094 179.682 177.584 0.006 0.000 1.181 141 A CA 1.083 53.167 52.037 0.077 0.000 0.620 141 A CB -0.360 18.476 19.000 -0.273 0.000 0.819 141 A HN 0.152 nan 8.150 nan 0.000 0.442 142 Q N -0.545 119.236 119.800 -0.032 0.000 2.062 142 Q HA -0.254 4.029 4.340 -0.095 0.000 0.209 142 Q C 2.343 178.384 176.000 0.067 0.000 0.996 142 Q CA 1.854 57.663 55.803 0.011 0.000 0.859 142 Q CB -0.416 28.325 28.738 0.004 0.000 0.920 142 Q HN 0.655 nan 8.270 nan 0.000 0.415 143 R N 0.441 120.972 120.500 0.052 0.000 2.083 143 R HA -0.114 4.169 4.340 -0.095 0.000 0.237 143 R C 2.376 178.699 176.300 0.039 0.000 1.137 143 R CA 1.155 57.279 56.100 0.040 0.000 0.951 143 R CB -0.333 29.985 30.300 0.030 0.000 0.851 143 R HN 0.250 nan 8.270 nan 0.000 0.434 144 I N -0.950 119.645 120.570 0.041 0.000 2.286 144 I HA -0.288 3.825 4.170 -0.095 0.000 0.248 144 I C 2.049 178.202 176.117 0.060 0.000 1.115 144 I CA 1.212 62.488 61.300 -0.040 0.000 1.392 144 I CB -0.276 37.594 38.000 -0.216 0.000 1.065 144 I HN 0.316 nan 8.210 nan 0.000 0.418 145 W N 1.696 122.965 121.300 -0.051 0.000 2.443 145 W HA -0.068 4.534 4.660 -0.096 0.000 0.296 145 W C 2.500 178.994 176.519 -0.043 0.000 1.202 145 W CA 0.896 58.218 57.345 -0.039 0.000 1.312 145 W CB -0.042 29.359 29.460 -0.099 0.000 1.120 145 W HN -0.142 nan 8.180 nan 0.000 0.536 146 K N -0.112 120.336 120.400 0.080 0.000 2.074 146 K HA -0.297 3.966 4.320 -0.095 0.000 0.209 146 K C 1.861 178.411 176.600 -0.082 0.000 1.048 146 K CA 2.076 58.351 56.287 -0.019 0.000 0.926 146 K CB -0.680 31.829 32.500 0.014 0.000 0.713 146 K HN 0.346 nan 8.250 nan 0.000 0.444 147 Q N 0.583 120.347 119.800 -0.059 0.000 2.245 147 Q HA -0.065 4.218 4.340 -0.095 0.000 0.201 147 Q C 1.127 177.075 176.000 -0.087 0.000 0.955 147 Q CA 1.212 56.980 55.803 -0.059 0.000 0.870 147 Q CB 0.388 29.109 28.738 -0.029 0.000 0.945 147 Q HN 0.055 nan 8.270 nan 0.000 0.461 148 K N -0.474 119.849 120.400 -0.128 0.000 2.684 148 K HA 0.091 4.354 4.320 -0.095 0.000 0.189 148 K C 1.009 177.460 176.600 -0.250 0.000 1.154 148 K CA 0.588 56.800 56.287 -0.126 0.000 1.109 148 K CB 0.487 32.976 32.500 -0.018 0.000 0.826 148 K HN 0.195 nan 8.250 nan 0.000 0.501 149 S N -0.254 115.138 115.700 -0.514 0.000 2.402 149 S HA -0.194 4.219 4.470 -0.095 0.000 0.233 149 S C 1.964 176.224 174.600 -0.567 0.000 1.030 149 S CA 1.251 58.837 58.200 -1.023 0.000 1.003 149 S CB -0.192 61.918 63.200 -1.817 0.000 0.813 149 S HN 0.334 nan 8.310 nan 0.000 0.477 150 A N 1.273 123.876 122.820 -0.361 0.000 2.121 150 A HA 0.055 4.318 4.320 -0.095 0.000 0.218 150 A C 1.630 179.121 177.584 -0.156 0.000 1.154 150 A CA 1.121 53.026 52.037 -0.220 0.000 0.679 150 A CB -0.273 18.627 19.000 -0.167 0.000 0.795 150 A HN 0.733 nan 8.150 nan 0.000 0.458 151 E N -1.014 119.101 120.200 -0.141 0.000 2.995 151 E HA 0.356 4.649 4.350 -0.095 0.000 0.203 151 E C -1.110 175.449 176.600 -0.067 0.000 0.980 151 E CA -0.184 56.147 56.400 -0.115 0.000 1.172 151 E CB 0.595 30.243 29.700 -0.086 0.000 1.088 151 E HN 0.506 nan 8.360 nan 0.000 0.463 152 I N 1.210 121.778 120.570 -0.004 0.000 2.404 152 I HA 0.237 4.350 4.170 -0.095 0.000 0.293 152 I C -0.429 175.816 176.117 0.215 0.000 0.992 152 I CA -1.056 60.373 61.300 0.216 0.000 1.149 152 I CB 0.989 39.243 38.000 0.422 0.000 1.315 152 I HN 0.012 nan 8.210 nan 0.000 0.446 153 Y N 7.215 127.697 120.300 0.303 0.000 2.632 153 Y HA 0.072 4.564 4.550 -0.096 0.000 0.329 153 Y C -1.752 174.354 175.900 0.344 0.000 1.174 153 Y CA -1.344 56.893 58.100 0.228 0.000 1.469 153 Y CB -0.227 38.292 38.460 0.099 0.000 1.242 153 Y HN 0.310 nan 8.280 nan 0.000 0.540 154 P HA 0.173 nan 4.420 nan 0.000 0.275 154 P C -0.535 176.922 177.300 0.263 0.000 1.227 154 P CA -0.142 63.181 63.100 0.371 0.000 0.781 154 P CB 0.883 32.758 31.700 0.292 0.000 0.906 155 I N -0.803 119.868 120.570 0.168 0.000 2.676 155 I HA 0.536 4.649 4.170 -0.095 0.000 0.309 155 I C 0.280 176.405 176.117 0.015 0.000 0.990 155 I CA -1.476 59.903 61.300 0.132 0.000 1.168 155 I CB 1.171 39.286 38.000 0.192 0.000 1.343 155 I HN 0.111 nan 8.210 nan 0.000 0.482 156 M N 2.285 121.899 119.600 0.023 0.000 2.291 156 M HA 0.222 4.646 4.480 -0.095 0.000 0.324 156 M C -0.271 176.007 176.300 -0.036 0.000 1.148 156 M CA -0.356 54.938 55.300 -0.010 0.000 1.104 156 M CB 0.915 33.516 32.600 0.003 0.000 1.483 156 M HN 0.715 nan 8.290 nan 0.000 0.467 157 D N 1.243 121.616 120.400 -0.046 0.000 2.493 157 D HA -0.057 4.526 4.640 -0.095 0.000 0.240 157 D C 0.849 177.128 176.300 -0.035 0.000 1.142 157 D CA 0.601 54.571 54.000 -0.050 0.000 0.872 157 D CB 0.805 41.578 40.800 -0.045 0.000 1.173 157 D HN 0.558 nan 8.370 nan 0.000 0.467 158 K N 1.877 122.258 120.400 -0.032 0.000 2.103 158 K HA -0.165 4.099 4.320 -0.095 0.000 0.207 158 K C 1.607 178.189 176.600 -0.031 0.000 1.048 158 K CA 1.474 57.745 56.287 -0.027 0.000 0.930 158 K CB 0.029 32.516 32.500 -0.021 0.000 0.716 158 K HN 0.400 nan 8.250 nan 0.000 0.444 159 S N 0.020 115.703 115.700 -0.029 0.000 2.383 159 S HA -0.085 4.328 4.470 -0.095 0.000 0.227 159 S C 1.769 176.353 174.600 -0.025 0.000 1.026 159 S CA 1.376 59.560 58.200 -0.027 0.000 0.981 159 S CB 0.021 63.206 63.200 -0.025 0.000 0.818 159 S HN 0.560 nan 8.310 nan 0.000 0.472 160 S N 1.059 116.744 115.700 -0.025 0.000 2.523 160 S HA 0.185 4.599 4.470 -0.095 0.000 0.217 160 S C 0.508 175.094 174.600 -0.023 0.000 0.996 160 S CA -0.754 57.433 58.200 -0.022 0.000 0.921 160 S CB -0.097 63.091 63.200 -0.020 0.000 0.829 160 S HN 0.566 nan 8.310 nan 0.000 0.495 161 R N 1.740 122.223 120.500 -0.027 0.000 2.490 161 R HA 0.510 4.793 4.340 -0.095 0.000 0.278 161 R C -0.658 175.621 176.300 -0.036 0.000 1.069 161 R CA -0.045 56.039 56.100 -0.028 0.000 1.080 161 R CB 0.096 30.379 30.300 -0.029 0.000 1.030 161 R HN 0.108 nan 8.270 nan 0.000 0.491 162 T N 0.320 114.855 114.554 -0.033 0.000 3.327 162 T HA 0.334 4.628 4.350 -0.095 0.000 0.373 162 T C -0.124 174.558 174.700 -0.031 0.000 1.589 162 T CA -0.955 61.122 62.100 -0.038 0.000 1.497 162 T CB 0.211 69.053 68.868 -0.043 0.000 1.032 162 T HN 0.557 nan 8.240 nan 0.000 0.640 163 R N 1.345 121.817 120.500 -0.047 0.000 2.543 163 R HA 0.548 4.831 4.340 -0.095 0.000 0.277 163 R C -0.755 175.622 176.300 0.127 0.000 1.074 163 R CA -0.624 55.472 56.100 -0.006 0.000 1.076 163 R CB 0.506 30.602 30.300 -0.339 0.000 0.993 163 R HN 0.340 nan 8.270 nan 0.000 0.459 164 L N 1.611 123.022 121.223 0.314 0.000 2.381 164 L HA 0.662 4.945 4.340 -0.095 0.000 0.268 164 L C -0.730 176.549 176.870 0.681 0.000 0.997 164 L CA -0.319 54.743 54.840 0.370 0.000 0.818 164 L CB 2.006 44.092 42.059 0.045 0.000 1.310 164 L HN 0.814 nan 8.230 nan 0.000 0.416 165 A N 2.937 126.094 122.820 0.562 0.000 2.498 165 A HA 0.875 5.138 4.320 -0.095 0.000 0.298 165 A C -1.974 175.657 177.584 0.078 0.000 1.075 165 A CA -0.480 51.784 52.037 0.378 0.000 0.714 165 A CB 1.769 20.880 19.000 0.184 0.000 1.299 165 A HN 0.555 nan 8.150 nan 0.000 0.407 166 L N 1.712 122.752 121.223 -0.307 0.000 2.381 166 L HA 0.712 4.995 4.340 -0.095 0.000 0.274 166 L C -1.321 175.308 176.870 -0.402 0.000 0.988 166 L CA -0.195 54.326 54.840 -0.531 0.000 0.824 166 L CB 1.347 42.707 42.059 -1.165 0.000 1.263 166 L HN 0.611 nan 8.230 nan 0.000 0.410 167 I N 6.185 126.577 120.570 -0.296 0.000 2.378 167 I HA 0.433 4.546 4.170 -0.095 0.000 0.291 167 I C -0.685 175.257 176.117 -0.291 0.000 0.992 167 I CA -0.459 60.677 61.300 -0.273 0.000 1.154 167 I CB 1.630 39.540 38.000 -0.151 0.000 1.315 167 I HN 0.476 nan 8.210 nan 0.000 0.448 168 I N 6.167 126.516 120.570 -0.369 0.000 2.411 168 I HA 0.287 4.401 4.170 -0.095 0.000 0.284 168 I C -0.715 175.324 176.117 -0.130 0.000 1.012 168 I CA -0.416 60.736 61.300 -0.247 0.000 1.119 168 I CB 1.847 39.685 38.000 -0.270 0.000 1.261 168 I HN 0.541 nan 8.210 nan 0.000 0.448 169 C N 6.449 125.695 119.300 -0.090 0.000 2.322 169 C HA 0.458 4.861 4.460 -0.095 0.000 0.324 169 C C -0.229 174.710 174.990 -0.084 0.000 1.249 169 C CA -0.569 58.414 59.018 -0.057 0.000 1.453 169 C CB -0.032 27.674 27.740 -0.057 0.000 2.145 169 C HN 0.788 nan 8.230 nan 0.000 0.466 170 N N 3.752 122.408 118.700 -0.073 0.000 2.425 170 N HA 0.286 4.970 4.740 -0.095 0.000 0.268 170 N C 0.492 175.844 175.510 -0.264 0.000 0.991 170 N CA -0.183 52.718 53.050 -0.247 0.000 0.931 170 N CB 1.466 39.836 38.487 -0.195 0.000 1.130 170 N HN 0.900 nan 8.380 nan 0.000 0.493 171 E N 1.911 121.877 120.200 -0.390 0.000 2.444 171 E HA 0.089 4.383 4.350 -0.095 0.000 0.203 171 E C -0.349 176.151 176.600 -0.167 0.000 0.847 171 E CA 0.196 56.506 56.400 -0.149 0.000 1.142 171 E CB 0.552 30.205 29.700 -0.080 0.000 1.125 171 E HN 0.335 nan 8.360 nan 0.000 0.521 172 E N 0.772 120.760 120.200 -0.352 0.000 2.113 172 E HA 0.290 4.584 4.350 -0.095 0.000 0.273 172 E C -1.396 174.998 176.600 -0.343 0.000 0.924 172 E CA -0.348 55.948 56.400 -0.173 0.000 0.764 172 E CB 0.997 30.642 29.700 -0.091 0.000 1.104 172 E HN 0.103 nan 8.360 nan 0.000 0.406 173 F N 1.072 121.060 119.950 0.063 0.000 2.538 173 F HA 0.217 4.686 4.527 -0.097 0.000 0.325 173 F C 1.496 177.334 175.800 0.063 0.000 1.066 173 F CA -0.840 57.207 58.000 0.078 0.000 0.946 173 F CB 1.200 40.279 39.000 0.132 0.000 1.199 173 F HN 0.248 nan 8.300 nan 0.000 0.473 174 D N 0.218 120.762 120.400 0.241 0.000 2.078 174 D HA -0.109 4.475 4.640 -0.095 0.000 0.193 174 D C 1.389 177.768 176.300 0.131 0.000 0.990 174 D CA 1.764 55.850 54.000 0.142 0.000 0.827 174 D CB -0.031 40.833 40.800 0.107 0.000 0.975 174 D HN 0.368 nan 8.370 nan 0.000 0.451 175 S N -0.797 114.987 115.700 0.139 0.000 2.666 175 S HA 0.265 4.678 4.470 -0.095 0.000 0.239 175 S C 0.704 175.330 174.600 0.044 0.000 1.031 175 S CA -0.480 57.760 58.200 0.068 0.000 1.015 175 S CB 0.742 63.953 63.200 0.018 0.000 0.981 175 S HN 0.293 nan 8.310 nan 0.000 0.547 176 I N -1.635 118.981 120.570 0.076 0.000 2.934 176 I HA 0.655 4.769 4.170 -0.095 0.000 0.306 176 I C -3.233 172.899 176.117 0.024 0.000 1.110 176 I CA -3.157 58.112 61.300 -0.052 0.000 1.019 176 I CB 1.076 38.931 38.000 -0.240 0.000 1.227 176 I HN -0.307 nan 8.210 nan 0.000 0.434 177 P HA 0.012 nan 4.420 nan 0.000 0.266 177 P C -0.673 176.807 177.300 0.300 0.000 1.186 177 P CA -0.001 63.166 63.100 0.111 0.000 0.767 177 P CB 0.403 32.130 31.700 0.044 0.000 0.820 178 R N 2.850 123.510 120.500 0.267 0.000 2.643 178 R HA 0.086 4.369 4.340 -0.095 0.000 0.270 178 R C 0.040 176.486 176.300 0.243 0.000 1.061 178 R CA -0.002 56.270 56.100 0.287 0.000 1.107 178 R CB 0.321 30.730 30.300 0.181 0.000 0.999 178 R HN 0.407 nan 8.270 nan 0.000 0.460 179 R N 2.723 123.355 120.500 0.220 0.000 2.755 179 R HA 0.142 4.425 4.340 -0.095 0.000 0.268 179 R C -0.641 175.699 176.300 0.067 0.000 1.295 179 R CA -0.253 55.914 56.100 0.111 0.000 1.379 179 R CB 1.104 31.435 30.300 0.053 0.000 1.170 179 R HN 0.558 nan 8.270 nan 0.000 0.584 180 T N 0.586 115.175 114.554 0.058 0.000 2.834 180 T HA 0.277 4.571 4.350 -0.095 0.000 0.298 180 T C 1.353 176.056 174.700 0.005 0.000 0.966 180 T CA 0.845 62.965 62.100 0.033 0.000 1.141 180 T CB 1.329 70.215 68.868 0.030 0.000 0.905 180 T HN 0.852 nan 8.240 nan 0.000 0.535 181 G N 1.938 110.742 108.800 0.007 0.000 2.316 181 G HA2 -0.176 3.728 3.960 -0.095 0.000 0.203 181 G HA3 -0.176 3.728 3.960 -0.095 0.000 0.203 181 G C 1.230 176.135 174.900 0.008 0.000 0.999 181 G CA 0.184 45.285 45.100 0.003 0.000 0.649 181 G HN 0.912 nan 8.290 nan 0.000 0.489 182 A N 0.576 123.401 122.820 0.009 0.000 1.908 182 A HA 0.105 4.368 4.320 -0.095 0.000 0.218 182 A C 1.955 179.537 177.584 -0.004 0.000 1.181 182 A CA 2.572 54.610 52.037 0.003 0.000 0.627 182 A CB -0.412 18.587 19.000 -0.003 0.000 0.818 182 A HN 0.618 nan 8.150 nan 0.000 0.445 183 E N -0.287 119.911 120.200 -0.003 0.000 2.110 183 E HA -0.096 4.197 4.350 -0.095 0.000 0.193 183 E C 1.852 178.449 176.600 -0.005 0.000 0.988 183 E CA 1.282 57.678 56.400 -0.006 0.000 0.804 183 E CB -0.335 29.363 29.700 -0.002 0.000 0.745 183 E HN 0.266 nan 8.360 nan 0.000 0.458 184 V N 1.264 121.177 119.914 -0.000 0.000 2.427 184 V HA -0.232 3.831 4.120 -0.095 0.000 0.248 184 V C 1.584 177.675 176.094 -0.005 0.000 1.051 184 V CA 2.041 64.340 62.300 -0.001 0.000 1.048 184 V CB -0.509 31.316 31.823 0.003 0.000 0.666 184 V HN 0.264 nan 8.190 nan 0.000 0.456 185 D N 0.100 120.499 120.400 -0.002 0.000 2.097 185 D HA -0.114 4.470 4.640 -0.095 0.000 0.195 185 D C 2.092 178.385 176.300 -0.013 0.000 0.989 185 D CA 1.334 55.333 54.000 -0.002 0.000 0.827 185 D CB -0.227 40.580 40.800 0.012 0.000 0.966 185 D HN 0.372 nan 8.370 nan 0.000 0.456 186 I N 0.924 121.484 120.570 -0.016 0.000 2.127 186 I HA -0.280 3.833 4.170 -0.095 0.000 0.241 186 I C 2.324 178.426 176.117 -0.026 0.000 1.075 186 I CA 1.234 62.518 61.300 -0.026 0.000 1.334 186 I CB -0.416 37.566 38.000 -0.030 0.000 1.040 186 I HN 0.003 nan 8.210 nan 0.000 0.405 187 T N 0.366 114.908 114.554 -0.020 0.000 2.684 187 T HA -0.155 4.138 4.350 -0.095 0.000 0.267 187 T C 1.878 176.565 174.700 -0.022 0.000 1.036 187 T CA 1.598 63.687 62.100 -0.019 0.000 1.148 187 T CB -0.813 68.047 68.868 -0.013 0.000 0.863 187 T HN 0.602 nan 8.240 nan 0.000 0.436 188 G N 1.255 110.042 108.800 -0.022 0.000 2.418 188 G HA2 -0.169 3.735 3.960 -0.095 0.000 0.217 188 G HA3 -0.169 3.735 3.960 -0.095 0.000 0.217 188 G C 1.517 176.396 174.900 -0.036 0.000 1.158 188 G CA 0.636 45.720 45.100 -0.027 0.000 0.771 188 G HN 0.293 nan 8.290 nan 0.000 0.545 189 M N 0.651 120.228 119.600 -0.038 0.000 2.288 189 M HA 0.030 4.453 4.480 -0.095 0.000 0.266 189 M C 2.668 178.933 176.300 -0.058 0.000 1.072 189 M CA 1.014 56.283 55.300 -0.051 0.000 1.132 189 M CB -1.376 31.198 32.600 -0.043 0.000 1.386 189 M HN 0.125 nan 8.290 nan 0.000 0.432 190 T N 0.948 115.476 114.554 -0.043 0.000 2.674 190 T HA -0.142 4.151 4.350 -0.095 0.000 0.265 190 T C 1.969 176.652 174.700 -0.027 0.000 1.039 190 T CA 1.333 63.413 62.100 -0.033 0.000 1.150 190 T CB -0.109 68.744 68.868 -0.025 0.000 0.864 190 T HN 0.297 nan 8.240 nan 0.000 0.427 191 M N 0.123 119.706 119.600 -0.028 0.000 2.080 191 M HA -0.083 4.340 4.480 -0.095 0.000 0.260 191 M C 2.289 178.570 176.300 -0.032 0.000 1.068 191 M CA 1.406 56.691 55.300 -0.025 0.000 1.109 191 M CB -0.411 32.174 32.600 -0.024 0.000 1.342 191 M HN 0.207 nan 8.290 nan 0.000 0.405 192 L N 0.791 121.985 121.223 -0.049 0.000 1.971 192 L HA -0.227 4.056 4.340 -0.095 0.000 0.215 192 L C 2.066 178.885 176.870 -0.086 0.000 1.072 192 L CA 1.969 56.768 54.840 -0.069 0.000 0.758 192 L CB -0.763 41.244 42.059 -0.087 0.000 0.889 192 L HN 0.278 nan 8.230 nan 0.000 0.433 193 L N -1.077 120.076 121.223 -0.117 0.000 2.093 193 L HA -0.216 4.067 4.340 -0.095 0.000 0.208 193 L C 2.660 179.571 176.870 0.069 0.000 1.085 193 L CA 1.521 56.283 54.840 -0.129 0.000 0.755 193 L CB -0.632 41.308 42.059 -0.198 0.000 0.904 193 L HN 0.498 nan 8.230 nan 0.000 0.435 194 Q N 0.301 120.124 119.800 0.039 0.000 2.124 194 Q HA -0.188 4.095 4.340 -0.095 0.000 0.202 194 Q C 1.874 177.896 176.000 0.035 0.000 0.977 194 Q CA 1.354 57.188 55.803 0.053 0.000 0.850 194 Q CB 0.131 28.883 28.738 0.023 0.000 0.901 194 Q HN 0.527 nan 8.270 nan 0.000 0.429 195 N N 0.284 118.992 118.700 0.013 0.000 2.309 195 N HA -0.100 4.583 4.740 -0.095 0.000 0.182 195 N C 1.300 176.822 175.510 0.019 0.000 1.018 195 N CA 0.841 53.892 53.050 0.002 0.000 0.876 195 N CB 0.022 38.500 38.487 -0.016 0.000 0.972 195 N HN 0.320 nan 8.380 nan 0.000 0.434 196 L N -0.479 120.778 121.223 0.056 0.000 2.592 196 L HA 0.222 4.506 4.340 -0.095 0.000 0.227 196 L C 1.072 178.003 176.870 0.102 0.000 1.127 196 L CA 0.087 54.995 54.840 0.114 0.000 0.884 196 L CB -0.068 42.078 42.059 0.144 0.000 1.065 196 L HN 0.170 nan 8.230 nan 0.000 0.457 197 G N -1.245 107.573 108.800 0.030 0.000 2.144 197 G HA2 -0.277 3.627 3.960 -0.095 0.000 0.218 197 G HA3 -0.277 3.627 3.960 -0.095 0.000 0.218 197 G C -0.217 174.536 174.900 -0.246 0.000 0.988 197 G CA -0.599 44.430 45.100 -0.117 0.000 0.659 197 G HN 0.219 nan 8.290 nan 0.000 0.522 198 Y N 0.940 121.264 120.300 0.040 0.000 2.323 198 Y HA 0.654 5.149 4.550 -0.091 0.000 0.331 198 Y C 0.868 176.798 175.900 0.050 0.000 1.092 198 Y CA -0.371 57.772 58.100 0.072 0.000 1.150 198 Y CB 1.978 40.491 38.460 0.088 0.000 1.200 198 Y HN 0.104 nan 8.280 nan 0.000 0.472 199 S N 3.024 118.834 115.700 0.185 0.000 2.416 199 S HA 0.419 4.832 4.470 -0.095 0.000 0.287 199 S C -0.759 173.940 174.600 0.164 0.000 1.139 199 S CA -0.636 57.639 58.200 0.126 0.000 1.058 199 S CB -0.427 62.820 63.200 0.078 0.000 0.967 199 S HN 0.443 nan 8.310 nan 0.000 0.495 200 V N 6.132 126.114 119.914 0.114 0.000 2.407 200 V HA 0.374 4.438 4.120 -0.095 0.000 0.278 200 V C -0.339 175.785 176.094 0.051 0.000 1.037 200 V CA -0.771 61.579 62.300 0.084 0.000 0.900 200 V CB 1.492 33.337 31.823 0.037 0.000 0.983 200 V HN 0.774 nan 8.190 nan 0.000 0.459 201 D N 4.458 124.882 120.400 0.040 0.000 2.414 201 D HA 0.384 4.967 4.640 -0.095 0.000 0.232 201 D C -0.538 175.731 176.300 -0.051 0.000 1.070 201 D CA -0.178 53.833 54.000 0.018 0.000 0.839 201 D CB 2.241 43.087 40.800 0.077 0.000 1.079 201 D HN 0.234 nan 8.370 nan 0.000 0.521 202 V N 3.386 123.273 119.914 -0.045 0.000 2.427 202 V HA 0.294 4.357 4.120 -0.095 0.000 0.286 202 V C 0.234 176.288 176.094 -0.067 0.000 1.034 202 V CA -0.564 61.694 62.300 -0.070 0.000 0.893 202 V CB 1.569 33.360 31.823 -0.054 0.000 0.982 202 V HN 0.268 nan 8.190 nan 0.000 0.452 203 K N 4.310 124.656 120.400 -0.091 0.000 2.324 203 K HA 0.650 4.913 4.320 -0.095 0.000 0.253 203 K C -1.007 175.544 176.600 -0.081 0.000 0.932 203 K CA -0.751 55.491 56.287 -0.075 0.000 0.799 203 K CB 2.827 35.281 32.500 -0.077 0.000 1.154 203 K HN 0.542 nan 8.250 nan 0.000 0.425 204 K N 1.842 122.199 120.400 -0.072 0.000 2.378 204 K HA 0.304 4.567 4.320 -0.095 0.000 0.252 204 K C -0.757 175.782 176.600 -0.103 0.000 0.931 204 K CA -0.821 55.414 56.287 -0.088 0.000 0.794 204 K CB 1.382 33.835 32.500 -0.079 0.000 1.181 204 K HN 0.539 nan 8.250 nan 0.000 0.425 205 N N 1.980 120.589 118.700 -0.152 0.000 2.671 205 N HA -0.194 4.489 4.740 -0.095 0.000 0.261 205 N C -1.088 174.353 175.510 -0.116 0.000 1.053 205 N CA 0.840 53.770 53.050 -0.200 0.000 0.732 205 N CB -1.129 37.234 38.487 -0.206 0.000 0.887 205 N HN 0.495 nan 8.380 nan 0.000 0.546 206 L N -0.003 121.175 121.223 -0.076 0.000 2.334 206 L HA 0.484 4.767 4.340 -0.095 0.000 0.272 206 L C 1.349 178.223 176.870 0.007 0.000 1.020 206 L CA -0.954 53.871 54.840 -0.025 0.000 0.812 206 L CB 1.508 43.563 42.059 -0.007 0.000 1.264 206 L HN 0.227 nan 8.230 nan 0.000 0.439 207 T N -1.434 113.134 114.554 0.024 0.000 2.856 207 T HA 0.210 4.504 4.350 -0.095 0.000 0.306 207 T C 1.236 175.967 174.700 0.052 0.000 1.062 207 T CA -0.068 62.061 62.100 0.049 0.000 1.083 207 T CB 1.364 70.258 68.868 0.044 0.000 0.984 207 T HN 0.687 nan 8.240 nan 0.000 0.542 208 A N 1.408 124.263 122.820 0.059 0.000 1.948 208 A HA -0.099 4.164 4.320 -0.095 0.000 0.220 208 A C 2.683 180.293 177.584 0.043 0.000 1.177 208 A CA 2.253 54.320 52.037 0.049 0.000 0.636 208 A CB -1.466 17.557 19.000 0.038 0.000 0.815 208 A HN 0.974 nan 8.150 nan 0.000 0.449 209 S N -0.228 115.496 115.700 0.039 0.000 2.359 209 S HA -0.216 4.198 4.470 -0.095 0.000 0.224 209 S C 1.649 176.269 174.600 0.034 0.000 1.035 209 S CA 1.879 60.099 58.200 0.033 0.000 1.018 209 S CB -0.524 62.693 63.200 0.029 0.000 0.876 209 S HN 0.576 nan 8.310 nan 0.000 0.448 210 D N 0.842 121.261 120.400 0.032 0.000 2.149 210 D HA 0.002 4.586 4.640 -0.095 0.000 0.201 210 D C 2.029 178.351 176.300 0.037 0.000 0.972 210 D CA 0.972 54.990 54.000 0.029 0.000 0.835 210 D CB -0.362 40.450 40.800 0.019 0.000 0.966 210 D HN 0.478 nan 8.370 nan 0.000 0.476 211 M N 0.266 119.895 119.600 0.049 0.000 2.149 211 M HA -0.142 4.282 4.480 -0.095 0.000 0.261 211 M C 2.145 178.497 176.300 0.087 0.000 1.064 211 M CA 1.215 56.560 55.300 0.074 0.000 1.102 211 M CB -0.414 32.251 32.600 0.107 0.000 1.369 211 M HN -0.042 nan 8.290 nan 0.000 0.408 212 T N 0.121 114.717 114.554 0.070 0.000 2.674 212 T HA -0.137 4.157 4.350 -0.095 0.000 0.265 212 T C 1.764 176.504 174.700 0.067 0.000 1.039 212 T CA 2.037 64.177 62.100 0.068 0.000 1.150 212 T CB -0.459 68.437 68.868 0.047 0.000 0.864 212 T HN 0.411 nan 8.240 nan 0.000 0.427 213 T N 1.468 116.051 114.554 0.049 0.000 2.759 213 T HA -0.121 4.172 4.350 -0.095 0.000 0.269 213 T C 1.976 176.709 174.700 0.055 0.000 1.042 213 T CA 1.376 63.499 62.100 0.038 0.000 1.140 213 T CB -0.255 68.629 68.868 0.026 0.000 0.864 213 T HN 0.281 nan 8.240 nan 0.000 0.455 214 E N 0.374 120.612 120.200 0.063 0.000 2.107 214 E HA 0.015 4.308 4.350 -0.095 0.000 0.191 214 E C 1.990 178.667 176.600 0.129 0.000 0.982 214 E CA 0.319 56.764 56.400 0.075 0.000 0.809 214 E CB -0.394 29.329 29.700 0.038 0.000 0.756 214 E HN 0.164 nan 8.360 nan 0.000 0.459 215 L N 1.190 122.495 121.223 0.137 0.000 2.012 215 L HA -0.168 4.116 4.340 -0.095 0.000 0.210 215 L C 1.991 179.014 176.870 0.255 0.000 1.073 215 L CA 1.842 56.803 54.840 0.203 0.000 0.748 215 L CB -1.090 41.084 42.059 0.192 0.000 0.891 215 L HN 0.273 nan 8.230 nan 0.000 0.431 216 E N -0.792 119.514 120.200 0.177 0.000 2.077 216 E HA -0.208 4.085 4.350 -0.095 0.000 0.193 216 E C 2.170 178.871 176.600 0.170 0.000 0.989 216 E CA 1.194 57.689 56.400 0.157 0.000 0.800 216 E CB -0.059 29.651 29.700 0.017 0.000 0.746 216 E HN 0.501 nan 8.360 nan 0.000 0.452 217 A N 1.124 124.024 122.820 0.133 0.000 1.877 217 A HA -0.197 4.066 4.320 -0.095 0.000 0.216 217 A C 1.980 179.714 177.584 0.250 0.000 1.186 217 A CA 1.146 53.268 52.037 0.141 0.000 0.620 217 A CB -0.757 18.309 19.000 0.109 0.000 0.822 217 A HN 0.306 nan 8.150 nan 0.000 0.443 218 F N 1.079 121.117 119.950 0.145 0.000 2.095 218 F HA -0.115 4.354 4.527 -0.098 0.000 0.298 218 F C 2.554 178.536 175.800 0.304 0.000 1.104 218 F CA 1.256 59.370 58.000 0.190 0.000 1.232 218 F CB -0.564 38.536 39.000 0.168 0.000 0.987 218 F HN 0.245 nan 8.300 nan 0.000 0.475 219 A N -0.989 122.034 122.820 0.339 0.000 2.032 219 A HA -0.264 3.999 4.320 -0.095 0.000 0.221 219 A C 1.517 179.186 177.584 0.142 0.000 1.165 219 A CA 2.152 54.314 52.037 0.208 0.000 0.645 219 A CB -1.175 17.995 19.000 0.283 0.000 0.807 219 A HN 0.639 nan 8.150 nan 0.000 0.453 220 H N -0.833 118.284 119.070 0.078 0.000 2.551 220 H HA 0.197 4.695 4.556 -0.097 0.000 0.271 220 H C 0.237 175.575 175.328 0.016 0.000 0.984 220 H CA -0.229 55.850 56.048 0.052 0.000 1.164 220 H CB 0.198 29.991 29.762 0.052 0.000 1.437 220 H HN 0.225 nan 8.280 nan 0.000 0.550 221 R N 2.021 122.550 120.500 0.048 0.000 2.489 221 R HA 0.006 4.289 4.340 -0.095 0.000 0.287 221 R C -1.678 174.556 176.300 -0.111 0.000 1.053 221 R CA -1.109 54.935 56.100 -0.093 0.000 1.036 221 R CB 0.205 30.308 30.300 -0.329 0.000 0.966 221 R HN 0.267 nan 8.270 nan 0.000 0.432 222 P HA -0.066 nan 4.420 nan 0.000 0.226 222 P C 0.232 177.482 177.300 -0.082 0.000 1.153 222 P CA 0.846 63.915 63.100 -0.053 0.000 0.777 222 P CB 0.412 32.095 31.700 -0.028 0.000 0.794 223 E N -0.915 119.191 120.200 -0.157 0.000 2.204 223 E HA -0.184 4.110 4.350 -0.095 0.000 0.195 223 E C 1.938 178.454 176.600 -0.140 0.000 0.990 223 E CA 0.901 57.204 56.400 -0.161 0.000 0.821 223 E CB -0.789 28.788 29.700 -0.205 0.000 0.750 223 E HN 0.431 nan 8.360 nan 0.000 0.477 224 H N 0.127 119.138 119.070 -0.099 0.000 2.457 224 H HA -0.016 4.485 4.556 -0.091 0.000 0.294 224 H C 1.863 177.149 175.328 -0.072 0.000 1.064 224 H CA 1.093 57.078 56.048 -0.104 0.000 1.330 224 H CB 0.083 29.749 29.762 -0.161 0.000 1.395 224 H HN 0.128 nan 8.280 nan 0.000 0.541 225 K N 1.031 121.460 120.400 0.048 0.000 2.147 225 K HA -0.083 4.180 4.320 -0.095 0.000 0.205 225 K C 0.773 177.379 176.600 0.011 0.000 1.049 225 K CA 1.577 57.875 56.287 0.018 0.000 0.936 225 K CB 0.220 32.721 32.500 0.002 0.000 0.722 225 K HN 0.307 nan 8.250 nan 0.000 0.446 226 T N -1.575 112.981 114.554 0.004 0.000 3.258 226 T HA 0.225 4.519 4.350 -0.095 0.000 0.259 226 T C -0.099 174.604 174.700 0.005 0.000 0.963 226 T CA -0.713 61.386 62.100 -0.001 0.000 0.919 226 T CB 0.572 69.432 68.868 -0.012 0.000 1.110 226 T HN -0.017 nan 8.240 nan 0.000 0.550 227 S N 0.907 116.624 115.700 0.028 0.000 2.632 227 S HA 0.534 4.948 4.470 -0.095 0.000 0.289 227 S C -0.452 174.173 174.600 0.041 0.000 1.115 227 S CA -0.590 57.637 58.200 0.046 0.000 0.889 227 S CB 1.647 64.913 63.200 0.109 0.000 1.116 227 S HN 0.437 nan 8.310 nan 0.000 0.486 228 D N 0.226 120.654 120.400 0.047 0.000 2.433 228 D HA 0.265 4.848 4.640 -0.095 0.000 0.211 228 D C 0.180 176.460 176.300 -0.033 0.000 1.114 228 D CA 0.191 54.208 54.000 0.028 0.000 0.837 228 D CB 0.131 40.973 40.800 0.069 0.000 0.984 228 D HN 0.526 nan 8.370 nan 0.000 0.505 229 S N -2.400 113.318 115.700 0.029 0.000 2.645 229 S HA 0.563 4.977 4.470 -0.095 0.000 0.268 229 S C -1.080 173.668 174.600 0.247 0.000 1.110 229 S CA -0.795 57.399 58.200 -0.011 0.000 0.823 229 S CB 1.809 65.036 63.200 0.045 0.000 1.091 229 S HN 0.038 nan 8.310 nan 0.000 0.466 230 T N 0.462 115.096 114.554 0.133 0.000 2.894 230 T HA 0.710 5.004 4.350 -0.095 0.000 0.309 230 T C -2.128 172.613 174.700 0.069 0.000 1.208 230 T CA -0.448 61.827 62.100 0.292 0.000 1.016 230 T CB 0.818 69.836 68.868 0.249 0.000 1.192 230 T HN 0.496 nan 8.240 nan 0.000 0.491 231 F N 3.166 123.084 119.950 -0.053 0.000 2.495 231 F HA 0.704 5.177 4.527 -0.089 0.000 0.327 231 F C -0.424 175.360 175.800 -0.027 0.000 1.103 231 F CA -1.045 56.916 58.000 -0.065 0.000 0.949 231 F CB 1.676 40.543 39.000 -0.221 0.000 1.142 231 F HN 0.187 nan 8.300 nan 0.000 0.457 232 L N 4.308 125.620 121.223 0.149 0.000 2.362 232 L HA 0.648 4.932 4.340 -0.095 0.000 0.275 232 L C -0.751 176.134 176.870 0.026 0.000 0.998 232 L CA -0.829 53.997 54.840 -0.023 0.000 0.820 232 L CB 1.567 43.660 42.059 0.057 0.000 1.270 232 L HN 0.262 nan 8.230 nan 0.000 0.415 233 V N 3.373 123.170 119.914 -0.195 0.000 2.540 233 V HA 0.538 4.601 4.120 -0.095 0.000 0.302 233 V C -0.781 175.122 176.094 -0.318 0.000 1.035 233 V CA -0.497 61.760 62.300 -0.071 0.000 0.873 233 V CB 1.952 33.759 31.823 -0.027 0.000 0.992 233 V HN 0.422 nan 8.190 nan 0.000 0.428 234 F N 4.362 124.327 119.950 0.026 0.000 2.477 234 F HA 0.723 5.210 4.527 -0.067 0.000 0.335 234 F C 0.035 175.847 175.800 0.021 0.000 1.130 234 F CA -0.620 57.383 58.000 0.004 0.000 0.948 234 F CB 1.927 40.921 39.000 -0.011 0.000 1.154 234 F HN 0.248 nan 8.300 nan 0.000 0.439 235 M N 3.546 123.231 119.600 0.142 0.000 2.142 235 M HA 0.570 4.993 4.480 -0.095 0.000 0.299 235 M C -0.366 175.982 176.300 0.080 0.000 0.960 235 M CA -0.156 55.202 55.300 0.097 0.000 0.920 235 M CB 2.071 34.704 32.600 0.055 0.000 1.541 235 M HN 0.658 nan 8.290 nan 0.000 0.429 236 S N 0.300 116.040 115.700 0.066 0.000 2.694 236 S HA 0.469 4.882 4.470 -0.095 0.000 0.273 236 S C -1.545 173.032 174.600 -0.039 0.000 1.180 236 S CA -0.861 57.381 58.200 0.071 0.000 0.864 236 S CB 1.098 64.391 63.200 0.155 0.000 1.198 236 S HN 0.724 nan 8.310 nan 0.000 0.499 237 H N 0.318 119.401 119.070 0.022 0.000 2.615 237 H HA 0.494 4.992 4.556 -0.097 0.000 0.363 237 H C 0.595 175.852 175.328 -0.118 0.000 1.148 237 H CA 0.636 56.609 56.048 -0.124 0.000 1.401 237 H CB 0.696 30.278 29.762 -0.300 0.000 1.461 237 H HN 0.741 nan 8.280 nan 0.000 0.588 238 G N 1.296 110.101 108.800 0.008 0.000 2.495 238 G HA2 0.567 4.471 3.960 -0.095 0.000 0.318 238 G HA3 0.567 4.471 3.960 -0.095 0.000 0.318 238 G C -0.323 174.516 174.900 -0.101 0.000 1.257 238 G CA -0.639 44.416 45.100 -0.075 0.000 0.962 238 G HN 0.662 nan 8.290 nan 0.000 0.483 239 I N -1.249 119.241 120.570 -0.134 0.000 3.322 239 I HA 0.607 4.721 4.170 -0.095 0.000 0.313 239 I C 1.465 177.514 176.117 -0.113 0.000 1.129 239 I CA -1.423 59.808 61.300 -0.114 0.000 0.963 239 I CB 2.027 39.959 38.000 -0.114 0.000 1.273 239 I HN 0.585 nan 8.210 nan 0.000 0.473 240 R N 0.827 121.276 120.500 -0.084 0.000 2.136 240 R HA -0.211 4.072 4.340 -0.095 0.000 0.242 240 R C 1.535 177.771 176.300 -0.107 0.000 1.131 240 R CA 2.869 58.922 56.100 -0.078 0.000 0.937 240 R CB -0.267 30.003 30.300 -0.050 0.000 0.863 240 R HN 0.805 nan 8.270 nan 0.000 0.435 241 E N -0.788 119.354 120.200 -0.097 0.000 2.478 241 E HA 0.105 4.398 4.350 -0.095 0.000 0.198 241 E C 0.493 177.005 176.600 -0.146 0.000 1.046 241 E CA 0.773 57.111 56.400 -0.102 0.000 0.870 241 E CB 0.695 30.356 29.700 -0.065 0.000 0.818 241 E HN 0.632 nan 8.360 nan 0.000 0.527 242 G N -0.634 108.055 108.800 -0.184 0.000 2.403 242 G HA2 0.049 3.953 3.960 -0.095 0.000 0.223 242 G HA3 0.049 3.953 3.960 -0.095 0.000 0.223 242 G C -1.380 173.395 174.900 -0.208 0.000 1.287 242 G CA -0.936 44.030 45.100 -0.224 0.000 0.982 242 G HN 0.012 nan 8.290 nan 0.000 0.471 243 I N 0.878 121.335 120.570 -0.188 0.000 2.359 243 I HA 0.376 4.489 4.170 -0.095 0.000 0.294 243 I C 0.346 176.406 176.117 -0.096 0.000 0.987 243 I CA -0.671 60.551 61.300 -0.129 0.000 1.225 243 I CB 1.579 39.512 38.000 -0.111 0.000 1.366 243 I HN 0.522 nan 8.210 nan 0.000 0.466 244 C N 5.415 124.664 119.300 -0.084 0.000 2.632 244 C HA 0.397 4.800 4.460 -0.095 0.000 0.415 244 C C 1.259 176.328 174.990 0.132 0.000 1.332 244 C CA -0.427 58.538 59.018 -0.088 0.000 1.874 244 C CB -0.613 27.053 27.740 -0.123 0.000 2.596 244 C HN 0.938 nan 8.230 nan 0.000 0.590 245 G N 2.164 111.045 108.800 0.135 0.000 2.557 245 G HA2 0.318 4.221 3.960 -0.095 0.000 0.292 245 G HA3 0.318 4.221 3.960 -0.095 0.000 0.292 245 G C 0.834 175.921 174.900 0.311 0.000 1.237 245 G CA -0.405 44.806 45.100 0.184 0.000 0.978 245 G HN 0.885 nan 8.290 nan 0.000 0.498 246 K N -0.685 119.823 120.400 0.181 0.000 2.148 246 K HA 0.003 4.267 4.320 -0.095 0.000 0.204 246 K C 1.302 178.052 176.600 0.250 0.000 1.050 246 K CA 1.134 57.512 56.287 0.151 0.000 0.942 246 K CB -0.068 32.404 32.500 -0.048 0.000 0.724 246 K HN 0.337 nan 8.250 nan 0.000 0.446 247 K N 0.977 121.489 120.400 0.188 0.000 2.500 247 K HA 0.027 4.291 4.320 -0.095 0.000 0.206 247 K C -0.547 176.151 176.600 0.162 0.000 1.034 247 K CA -0.280 56.095 56.287 0.148 0.000 1.179 247 K CB 0.027 32.580 32.500 0.089 0.000 0.884 247 K HN 0.244 nan 8.250 nan 0.000 0.493 248 H N 1.319 120.465 119.070 0.128 0.000 2.683 248 H HA 0.129 4.631 4.556 -0.090 0.000 0.339 248 H C -0.049 175.301 175.328 0.036 0.000 1.081 248 H CA -0.031 56.061 56.048 0.072 0.000 1.432 248 H CB 0.653 30.456 29.762 0.069 0.000 1.462 248 H HN 0.162 nan 8.280 nan 0.000 0.557 249 S N 2.157 117.482 115.700 -0.626 0.000 2.776 249 S HA 0.173 4.586 4.470 -0.095 0.000 0.292 249 S C 0.888 175.124 174.600 -0.607 0.000 1.187 249 S CA -0.585 57.310 58.200 -0.509 0.000 0.834 249 S CB 1.436 64.513 63.200 -0.205 0.000 1.199 249 S HN 0.784 nan 8.310 nan 0.000 0.514 250 E N 0.259 120.275 120.200 -0.306 0.000 2.047 250 E HA -0.202 4.091 4.350 -0.095 0.000 0.191 250 E C 1.635 178.156 176.600 -0.132 0.000 0.987 250 E CA 1.528 57.818 56.400 -0.183 0.000 0.799 250 E CB -0.249 29.390 29.700 -0.102 0.000 0.752 250 E HN 0.650 nan 8.360 nan 0.000 0.449 251 Q N -0.034 119.699 119.800 -0.112 0.000 2.016 251 Q HA 0.004 4.288 4.340 -0.095 0.000 0.200 251 Q C 0.559 176.520 176.000 -0.066 0.000 0.978 251 Q CA 0.814 56.575 55.803 -0.070 0.000 0.833 251 Q CB 0.205 28.911 28.738 -0.054 0.000 0.895 251 Q HN 0.059 nan 8.270 nan 0.000 0.427 252 V N 3.856 123.719 119.914 -0.085 0.000 2.304 252 V HA 0.270 4.333 4.120 -0.095 0.000 0.269 252 V C -2.229 173.826 176.094 -0.065 0.000 1.036 252 V CA -1.802 60.466 62.300 -0.054 0.000 0.840 252 V CB 0.774 32.576 31.823 -0.034 0.000 1.036 252 V HN 0.169 nan 8.190 nan 0.000 0.466 253 P HA 0.340 nan 4.420 nan 0.000 0.277 253 P C -0.878 176.527 177.300 0.175 0.000 1.240 253 P CA -0.202 62.963 63.100 0.107 0.000 0.798 253 P CB 1.400 33.160 31.700 0.099 0.000 0.979 254 D N 2.225 122.836 120.400 0.352 0.000 2.411 254 D HA 0.312 4.895 4.640 -0.095 0.000 0.239 254 D C -1.343 175.026 176.300 0.115 0.000 1.307 254 D CA -0.115 54.006 54.000 0.202 0.000 0.930 254 D CB -0.086 40.837 40.800 0.204 0.000 1.395 254 D HN 0.052 nan 8.370 nan 0.000 0.536 255 I N 2.665 123.260 120.570 0.041 0.000 2.533 255 I HA 0.353 4.466 4.170 -0.095 0.000 0.290 255 I C -0.616 175.480 176.117 -0.035 0.000 1.056 255 I CA -0.934 60.340 61.300 -0.045 0.000 1.057 255 I CB 1.776 39.737 38.000 -0.066 0.000 1.240 255 I HN 0.288 nan 8.210 nan 0.000 0.423 256 L N 6.710 127.899 121.223 -0.055 0.000 2.265 256 L HA 0.338 4.622 4.340 -0.095 0.000 0.288 256 L C 0.157 176.950 176.870 -0.128 0.000 1.058 256 L CA 0.091 54.890 54.840 -0.068 0.000 0.809 256 L CB 0.738 42.763 42.059 -0.056 0.000 1.179 256 L HN 0.520 nan 8.230 nan 0.000 0.429 257 Q N 4.783 124.515 119.800 -0.113 0.000 2.304 257 Q HA 0.164 4.447 4.340 -0.095 0.000 0.260 257 Q C 1.037 176.922 176.000 -0.192 0.000 0.965 257 Q CA -0.256 55.460 55.803 -0.145 0.000 0.898 257 Q CB 1.388 30.068 28.738 -0.096 0.000 1.196 257 Q HN 0.761 nan 8.270 nan 0.000 0.402 258 L N 1.991 123.046 121.223 -0.281 0.000 2.043 258 L HA -0.293 3.990 4.340 -0.095 0.000 0.212 258 L C 2.076 178.891 176.870 -0.092 0.000 1.075 258 L CA 0.955 55.604 54.840 -0.320 0.000 0.752 258 L CB -0.563 41.137 42.059 -0.598 0.000 0.891 258 L HN 0.753 nan 8.230 nan 0.000 0.432 259 N N 0.431 119.077 118.700 -0.090 0.000 2.137 259 N HA -0.213 4.471 4.740 -0.095 0.000 0.190 259 N C 1.773 177.308 175.510 0.041 0.000 1.017 259 N CA 1.706 54.750 53.050 -0.011 0.000 0.859 259 N CB 0.026 38.482 38.487 -0.053 0.000 1.002 259 N HN 0.381 nan 8.380 nan 0.000 0.428 260 A N 0.695 123.509 122.820 -0.009 0.000 1.969 260 A HA -0.051 4.213 4.320 -0.095 0.000 0.218 260 A C 2.340 179.934 177.584 0.017 0.000 1.169 260 A CA 0.647 52.689 52.037 0.007 0.000 0.635 260 A CB -0.429 18.565 19.000 -0.009 0.000 0.810 260 A HN 0.301 nan 8.150 nan 0.000 0.445 261 I N -1.709 118.836 120.570 -0.042 0.000 2.179 261 I HA -0.257 3.856 4.170 -0.095 0.000 0.242 261 I C 2.196 178.236 176.117 -0.128 0.000 1.088 261 I CA 1.472 62.709 61.300 -0.105 0.000 1.357 261 I CB -0.455 37.342 38.000 -0.339 0.000 1.051 261 I HN 0.307 nan 8.210 nan 0.000 0.409 262 F N 1.069 120.913 119.950 -0.176 0.000 2.186 262 F HA -0.151 4.499 4.527 0.204 0.000 0.299 262 F C 2.264 177.995 175.800 -0.116 0.000 1.090 262 F CA 1.538 59.302 58.000 -0.392 0.000 1.307 262 F CB -0.976 37.666 39.000 -0.597 0.000 1.019 262 F HN 0.103 nan 8.300 nan 0.000 0.489 263 N N -0.036 118.736 118.700 0.121 0.000 2.120 263 N HA -0.175 4.509 4.740 -0.095 0.000 0.188 263 N C 1.780 177.372 175.510 0.137 0.000 1.024 263 N CA 1.286 54.405 53.050 0.115 0.000 0.852 263 N CB -0.260 38.275 38.487 0.078 0.000 1.003 263 N HN 0.257 nan 8.380 nan 0.000 0.424 264 M N 0.205 119.884 119.600 0.132 0.000 2.394 264 M HA -0.010 4.414 4.480 -0.095 0.000 0.264 264 M C 0.818 177.232 176.300 0.189 0.000 1.073 264 M CA 0.737 56.131 55.300 0.158 0.000 1.111 264 M CB 0.327 33.020 32.600 0.154 0.000 1.401 264 M HN 0.139 nan 8.290 nan 0.000 0.448 265 L N 0.253 121.614 121.223 0.229 0.000 2.728 265 L HA 0.156 4.440 4.340 -0.095 0.000 0.238 265 L C 0.851 177.912 176.870 0.319 0.000 1.143 265 L CA 0.219 55.215 54.840 0.260 0.000 0.937 265 L CB -1.508 40.756 42.059 0.341 0.000 1.225 265 L HN 0.439 nan 8.230 nan 0.000 0.507 266 N N -1.517 117.379 118.700 0.327 0.000 2.290 266 N HA -0.038 4.646 4.740 -0.095 0.000 0.269 266 N C 0.686 176.286 175.510 0.151 0.000 1.295 266 N CA 0.078 53.320 53.050 0.321 0.000 0.932 266 N CB 0.600 39.247 38.487 0.267 0.000 1.128 266 N HN -0.206 nan 8.380 nan 0.000 0.532 267 T N -0.802 113.830 114.554 0.129 0.000 2.896 267 T HA -0.093 4.200 4.350 -0.095 0.000 0.263 267 T C 1.747 176.472 174.700 0.041 0.000 1.050 267 T CA 0.893 63.032 62.100 0.065 0.000 1.140 267 T CB -0.193 68.721 68.868 0.076 0.000 0.877 267 T HN 0.525 nan 8.240 nan 0.000 0.457 268 K N 1.176 121.609 120.400 0.056 0.000 2.031 268 K HA 0.007 4.271 4.320 -0.095 0.000 0.205 268 K C 1.783 178.402 176.600 0.031 0.000 1.049 268 K CA 1.294 57.603 56.287 0.038 0.000 0.939 268 K CB -0.073 32.453 32.500 0.042 0.000 0.717 268 K HN 0.292 nan 8.250 nan 0.000 0.438 269 N N -0.948 117.785 118.700 0.054 0.000 2.416 269 N HA -0.043 4.640 4.740 -0.095 0.000 0.177 269 N C -0.028 175.475 175.510 -0.011 0.000 1.036 269 N CA 0.369 53.457 53.050 0.063 0.000 0.901 269 N CB 0.463 39.022 38.487 0.120 0.000 0.976 269 N HN 0.080 nan 8.380 nan 0.000 0.444 270 C N 1.591 120.879 119.300 -0.020 0.000 3.445 270 C HA 0.390 4.793 4.460 -0.095 0.000 0.213 270 C C -1.740 173.199 174.990 -0.086 0.000 1.319 270 C CA -1.757 57.209 59.018 -0.088 0.000 1.402 270 C CB 0.021 27.724 27.740 -0.061 0.000 1.819 270 C HN 0.227 nan 8.230 nan 0.000 0.491 271 P HA -0.060 nan 4.420 nan 0.000 0.222 271 P C 1.415 178.680 177.300 -0.059 0.000 1.147 271 P CA 1.272 64.340 63.100 -0.053 0.000 0.790 271 P CB 0.126 31.803 31.700 -0.039 0.000 0.780 272 S N -0.319 115.336 115.700 -0.074 0.000 2.474 272 S HA 0.019 4.432 4.470 -0.095 0.000 0.235 272 S C 1.569 176.120 174.600 -0.081 0.000 0.997 272 S CA 0.710 58.878 58.200 -0.053 0.000 0.949 272 S CB -0.580 62.609 63.200 -0.018 0.000 0.766 272 S HN 0.207 nan 8.310 nan 0.000 0.517 273 L N 0.642 121.780 121.223 -0.141 0.000 2.857 273 L HA 0.252 4.535 4.340 -0.095 0.000 0.249 273 L C 0.669 177.440 176.870 -0.165 0.000 1.172 273 L CA -0.155 54.568 54.840 -0.194 0.000 0.980 273 L CB 0.103 41.972 42.059 -0.317 0.000 1.299 273 L HN 0.104 nan 8.230 nan 0.000 0.535 274 K N 1.387 121.728 120.400 -0.099 0.000 2.484 274 K HA -0.110 4.154 4.320 -0.095 0.000 0.280 274 K C -0.057 176.517 176.600 -0.042 0.000 1.013 274 K CA 0.566 56.818 56.287 -0.058 0.000 1.029 274 K CB 0.360 32.848 32.500 -0.019 0.000 0.902 274 K HN 0.101 nan 8.250 nan 0.000 0.481 275 D N 1.553 121.941 120.400 -0.020 0.000 3.077 275 D HA -0.155 4.428 4.640 -0.095 0.000 0.212 275 D C -1.028 175.292 176.300 0.033 0.000 1.125 275 D CA 1.274 55.303 54.000 0.048 0.000 0.970 275 D CB -0.619 40.221 40.800 0.067 0.000 1.110 275 D HN 0.597 nan 8.370 nan 0.000 0.419 276 K N 0.426 120.739 120.400 -0.145 0.000 2.316 276 K HA 0.472 4.736 4.320 -0.095 0.000 0.251 276 K C -2.586 173.662 176.600 -0.587 0.000 0.934 276 K CA -1.736 54.362 56.287 -0.315 0.000 0.802 276 K CB 2.589 34.952 32.500 -0.228 0.000 1.171 276 K HN -0.153 nan 8.250 nan 0.000 0.426 277 P HA 0.094 nan 4.420 nan 0.000 0.271 277 P C -1.302 175.592 177.300 -0.677 0.000 1.216 277 P CA -0.310 62.182 63.100 -1.013 0.000 0.776 277 P CB 0.579 31.351 31.700 -1.546 0.000 0.881 278 K N 1.886 121.965 120.400 -0.536 0.000 2.572 278 K HA 0.398 4.661 4.320 -0.095 0.000 0.244 278 K C -0.962 175.524 176.600 -0.190 0.000 0.965 278 K CA -0.792 55.265 56.287 -0.383 0.000 0.943 278 K CB 1.598 33.754 32.500 -0.574 0.000 1.154 278 K HN 0.156 nan 8.250 nan 0.000 0.447 279 V N 5.087 124.841 119.914 -0.267 0.000 2.383 279 V HA 0.368 4.431 4.120 -0.095 0.000 0.275 279 V C 0.005 176.112 176.094 0.022 0.000 1.036 279 V CA -0.585 61.613 62.300 -0.169 0.000 0.889 279 V CB 0.761 32.220 31.823 -0.607 0.000 0.985 279 V HN 0.635 nan 8.190 nan 0.000 0.459 280 I N 6.355 127.037 120.570 0.187 0.000 2.354 280 I HA 0.458 4.572 4.170 -0.095 0.000 0.286 280 I C -0.402 175.903 176.117 0.313 0.000 1.007 280 I CA -0.225 61.222 61.300 0.245 0.000 1.167 280 I CB 1.444 39.539 38.000 0.159 0.000 1.320 280 I HN 0.433 nan 8.210 nan 0.000 0.458 281 I N 7.392 128.164 120.570 0.337 0.000 2.336 281 I HA 0.413 4.526 4.170 -0.095 0.000 0.292 281 I C -0.379 175.946 176.117 0.345 0.000 0.991 281 I CA -0.396 61.106 61.300 0.337 0.000 1.227 281 I CB 1.338 39.535 38.000 0.328 0.000 1.366 281 I HN 0.411 nan 8.210 nan 0.000 0.466 282 I N 6.100 126.841 120.570 0.284 0.000 2.410 282 I HA 0.233 4.346 4.170 -0.095 0.000 0.286 282 I C -0.444 175.741 176.117 0.115 0.000 1.009 282 I CA -0.574 60.853 61.300 0.212 0.000 1.111 282 I CB 1.775 39.856 38.000 0.136 0.000 1.262 282 I HN 0.498 nan 8.210 nan 0.000 0.443 283 Q N 6.248 126.136 119.800 0.146 0.000 2.466 283 Q HA 0.665 4.949 4.340 -0.095 0.000 0.242 283 Q C -0.883 175.126 176.000 0.016 0.000 1.046 283 Q CA -0.373 55.468 55.803 0.063 0.000 0.841 283 Q CB 1.503 30.369 28.738 0.215 0.000 1.193 283 Q HN 0.743 nan 8.270 nan 0.000 0.508 284 A N 3.362 126.148 122.820 -0.057 0.000 3.204 284 A HA 0.729 4.992 4.320 -0.095 0.000 0.327 284 A C -0.024 177.524 177.584 -0.060 0.000 0.998 284 A CA -0.191 51.818 52.037 -0.047 0.000 0.891 284 A CB 0.039 18.993 19.000 -0.077 0.000 1.061 284 A HN 0.832 nan 8.150 nan 0.000 0.478 285 A N 2.099 124.896 122.820 -0.040 0.000 2.567 285 A HA 0.399 4.662 4.320 -0.095 0.000 0.240 285 A C 1.124 178.702 177.584 -0.010 0.000 1.053 285 A CA 0.239 52.255 52.037 -0.036 0.000 0.755 285 A CB -0.008 18.989 19.000 -0.006 0.000 0.978 285 A HN 0.960 nan 8.150 nan 0.000 0.507 286 R N 1.985 122.458 120.500 -0.046 0.000 2.650 286 R HA 0.687 4.970 4.340 -0.095 0.000 0.232 286 R C 0.760 177.031 176.300 -0.049 0.000 1.247 286 R CA 0.042 56.110 56.100 -0.052 0.000 1.061 286 R CB 0.195 30.457 30.300 -0.062 0.000 1.279 286 R HN 0.686 nan 8.270 nan 0.000 0.549 287 G N -1.759 107.004 108.800 -0.062 0.000 3.680 287 G HA2 0.010 3.913 3.960 -0.095 0.000 0.211 287 G HA3 0.010 3.913 3.960 -0.095 0.000 0.211 287 G C 0.253 175.123 174.900 -0.051 0.000 1.509 287 G CA 0.083 45.148 45.100 -0.058 0.000 0.868 287 G HN 0.553 nan 8.290 nan 0.000 0.759 288 D N 0.547 120.914 120.400 -0.055 0.000 2.489 288 D HA 0.167 4.750 4.640 -0.095 0.000 0.231 288 D C 1.397 177.672 176.300 -0.043 0.000 1.114 288 D CA 0.584 54.558 54.000 -0.044 0.000 0.842 288 D CB 1.181 41.956 40.800 -0.043 0.000 1.133 288 D HN 0.401 nan 8.370 nan 0.000 0.506 289 S N 1.718 117.388 115.700 -0.050 0.000 2.614 289 S HA 0.363 4.777 4.470 -0.095 0.000 0.265 289 S C -2.398 172.176 174.600 -0.043 0.000 1.303 289 S CA -0.962 57.210 58.200 -0.045 0.000 1.000 289 S CB 1.136 64.305 63.200 -0.052 0.000 0.935 289 S HN -0.142 nan 8.310 nan 0.000 0.551 290 P HA 0.212 nan 4.420 nan 0.000 0.263 290 P C 1.152 178.430 177.300 -0.036 0.000 1.601 290 P CA 0.165 63.245 63.100 -0.032 0.000 1.161 290 P CB -0.487 31.198 31.700 -0.025 0.000 1.730 291 G N 3.669 112.444 108.800 -0.042 0.000 2.448 291 G HA2 -0.221 3.682 3.960 -0.095 0.000 1.023 291 G HA3 -0.221 3.682 3.960 -0.095 0.000 1.023 291 G C -0.149 174.717 174.900 -0.057 0.000 1.373 291 G CA 0.035 45.106 45.100 -0.049 0.000 0.841 291 G HN 0.400 nan 8.290 nan 0.000 0.583 292 V N -0.631 119.247 119.914 -0.060 0.000 2.465 292 V HA 0.337 4.401 4.120 -0.095 0.000 0.279 292 V C 1.377 177.430 176.094 -0.067 0.000 1.045 292 V CA -0.058 62.162 62.300 -0.134 0.000 0.938 292 V CB 1.130 32.802 31.823 -0.251 0.000 0.986 292 V HN 0.652 nan 8.190 nan 0.000 0.467 293 V N 4.470 124.319 119.914 -0.108 0.000 2.446 293 V HA 0.101 4.164 4.120 -0.095 0.000 0.244 293 V C 0.563 176.777 176.094 0.200 0.000 1.039 293 V CA 0.726 63.044 62.300 0.030 0.000 1.045 293 V CB -0.453 31.367 31.823 -0.005 0.000 0.681 293 V HN 1.031 nan 8.190 nan 0.000 0.459 294 W N -1.546 119.751 121.300 -0.005 0.000 3.076 294 W HA -0.223 4.147 4.660 -0.484 0.000 0.180 294 W C -0.014 176.572 176.519 0.111 0.000 0.636 294 W CA 0.714 58.057 57.345 -0.004 0.000 0.459 294 W CB -1.237 28.211 29.460 -0.020 0.000 2.854 294 W HN 0.294 nan 8.180 nan 0.000 0.416 295 F N 0.645 120.721 119.950 0.211 0.000 2.137 295 F HA -0.296 4.226 4.527 -0.008 0.000 0.491 295 F C 0.829 176.646 175.800 0.029 0.000 1.255 295 F CA 0.954 59.005 58.000 0.084 0.000 1.583 295 F CB -0.244 38.801 39.000 0.074 0.000 2.521 295 F HN 0.318 nan 8.300 nan 0.000 0.727 296 K N 2.100 122.691 120.400 0.319 0.000 3.064 296 K HA 0.418 4.681 4.320 -0.095 0.000 0.289 296 K C -0.125 176.583 176.600 0.181 0.000 0.975 296 K CA -0.300 56.091 56.287 0.172 0.000 1.380 296 K CB 0.594 33.143 32.500 0.082 0.000 3.395 296 K HN 0.531 nan 8.250 nan 0.000 1.073 297 D N -0.360 120.101 120.400 0.102 0.000 3.982 297 D HA 0.120 4.703 4.640 -0.095 0.000 0.231 297 D C -1.235 175.092 176.300 0.046 0.000 0.891 297 D CA 0.206 54.256 54.000 0.084 0.000 0.755 297 D CB 0.476 41.309 40.800 0.056 0.000 1.742 297 D HN 0.220 nan 8.370 nan 0.000 0.300 308 P HA 0.326 nan 4.420 nan 0.000 0.271 308 P C -0.418 176.877 177.300 -0.009 0.000 1.216 308 P CA -0.293 62.803 63.100 -0.006 0.000 0.776 308 P CB 0.575 32.270 31.700 -0.008 0.000 0.881 309 T N -0.935 113.611 114.554 -0.014 0.000 2.788 309 T HA 0.241 4.535 4.350 -0.095 0.000 0.287 309 T C 0.226 174.904 174.700 -0.037 0.000 1.007 309 T CA -0.743 61.347 62.100 -0.017 0.000 1.005 309 T CB 0.171 69.031 68.868 -0.014 0.000 1.012 309 T HN 0.329 nan 8.240 nan 0.000 0.530 310 T N 2.302 116.833 114.554 -0.039 0.000 2.851 310 T HA 0.155 4.449 4.350 -0.095 0.000 0.298 310 T C 0.307 174.925 174.700 -0.137 0.000 0.977 310 T CA -0.457 61.604 62.100 -0.066 0.000 1.126 310 T CB 0.541 69.389 68.868 -0.033 0.000 0.916 310 T HN 0.540 nan 8.240 nan 0.000 0.529 311 E N 2.943 123.001 120.200 -0.238 0.000 2.292 311 E HA 0.002 4.296 4.350 -0.095 0.000 0.265 311 E C 0.565 176.798 176.600 -0.610 0.000 1.093 311 E CA 0.301 56.404 56.400 -0.496 0.000 0.922 311 E CB 0.361 29.612 29.700 -0.748 0.000 1.001 311 E HN 0.644 nan 8.360 nan 0.000 0.444 312 E N 3.322 123.284 120.200 -0.396 0.000 2.548 312 E HA 0.057 4.351 4.350 -0.095 0.000 0.206 312 E C -0.480 176.129 176.600 0.016 0.000 1.005 312 E CA -0.424 55.894 56.400 -0.138 0.000 0.951 312 E CB -0.055 29.638 29.700 -0.011 0.000 1.035 312 E HN 0.485 nan 8.360 nan 0.000 0.470 313 F N 1.547 121.507 119.950 0.018 0.000 2.969 313 F HA -0.225 4.246 4.527 -0.092 0.000 0.273 313 F C 0.044 175.851 175.800 0.012 0.000 0.986 313 F CA 0.250 58.258 58.000 0.014 0.000 0.926 313 F CB -2.063 36.945 39.000 0.013 0.000 0.887 313 F HN 0.028 nan 8.300 nan 0.000 0.816 314 E N 0.009 120.268 120.200 0.099 0.000 2.373 314 E HA 0.226 4.520 4.350 -0.095 0.000 0.263 314 E C 0.249 176.891 176.600 0.069 0.000 1.073 314 E CA -0.678 55.765 56.400 0.071 0.000 0.894 314 E CB 0.495 30.215 29.700 0.033 0.000 1.008 314 E HN 0.104 nan 8.360 nan 0.000 0.420 315 D N 2.056 122.488 120.400 0.054 0.000 2.455 315 D HA -0.068 4.515 4.640 -0.095 0.000 0.241 315 D C 0.321 176.638 176.300 0.029 0.000 1.138 315 D CA 0.178 54.202 54.000 0.041 0.000 0.877 315 D CB 0.652 41.470 40.800 0.030 0.000 1.187 315 D HN 0.513 nan 8.370 nan 0.000 0.451 316 D N 1.022 121.437 120.400 0.025 0.000 2.411 316 D HA -0.107 4.477 4.640 -0.095 0.000 0.226 316 D C 1.207 177.510 176.300 0.005 0.000 0.988 316 D CA 0.504 54.513 54.000 0.015 0.000 0.938 316 D CB 0.023 40.832 40.800 0.014 0.000 0.883 316 D HN 0.293 nan 8.370 nan 0.000 0.525 317 A N 0.097 122.921 122.820 0.007 0.000 2.095 317 A HA 0.139 4.402 4.320 -0.095 0.000 0.212 317 A C 2.038 179.622 177.584 0.001 0.000 1.162 317 A CA 0.076 52.114 52.037 0.001 0.000 0.753 317 A CB -0.131 18.872 19.000 0.005 0.000 0.840 317 A HN 0.216 nan 8.150 nan 0.000 0.468 318 I N 0.031 120.605 120.570 0.007 0.000 2.406 318 I HA -0.115 3.998 4.170 -0.095 0.000 0.249 318 I C 2.056 178.175 176.117 0.003 0.000 1.122 318 I CA 1.238 62.543 61.300 0.008 0.000 1.431 318 I CB -0.814 37.193 38.000 0.013 0.000 1.087 318 I HN 0.341 nan 8.210 nan 0.000 0.424 319 K N 0.967 121.368 120.400 0.001 0.000 2.097 319 K HA -0.149 4.115 4.320 -0.095 0.000 0.206 319 K C 1.779 178.369 176.600 -0.017 0.000 1.049 319 K CA 1.216 57.501 56.287 -0.005 0.000 0.933 319 K CB 0.011 32.509 32.500 -0.002 0.000 0.717 319 K HN 0.247 nan 8.250 nan 0.000 0.442 320 K N 0.209 120.593 120.400 -0.027 0.000 2.404 320 K HA 0.142 4.405 4.320 -0.095 0.000 0.194 320 K C 0.377 176.919 176.600 -0.097 0.000 1.023 320 K CA -0.258 55.997 56.287 -0.054 0.000 1.094 320 K CB 0.662 33.134 32.500 -0.046 0.000 0.841 320 K HN 0.069 nan 8.250 nan 0.000 0.523 321 A N 1.374 124.155 122.820 -0.065 0.000 2.346 321 A HA 0.075 4.338 4.320 -0.095 0.000 0.252 321 A C -0.331 177.203 177.584 -0.084 0.000 1.089 321 A CA -0.319 51.675 52.037 -0.070 0.000 0.797 321 A CB 0.084 19.086 19.000 0.004 0.000 1.047 321 A HN 0.226 nan 8.150 nan 0.000 0.494 322 H N 1.142 120.234 119.070 0.037 0.000 3.004 322 H HA -0.002 4.498 4.556 -0.093 0.000 0.316 322 H C 1.387 176.752 175.328 0.062 0.000 1.014 322 H CA 0.924 57.001 56.048 0.048 0.000 1.454 322 H CB 0.805 30.600 29.762 0.056 0.000 1.472 322 H HN 0.710 nan 8.280 nan 0.000 0.571 323 I N 1.979 122.654 120.570 0.176 0.000 2.151 323 I HA -0.196 3.917 4.170 -0.095 0.000 0.243 323 I C 0.647 176.882 176.117 0.197 0.000 1.080 323 I CA 1.648 63.035 61.300 0.145 0.000 1.339 323 I CB 0.248 38.316 38.000 0.112 0.000 1.039 323 I HN 0.558 nan 8.210 nan 0.000 0.409 324 E N 1.385 121.719 120.200 0.223 0.000 2.216 324 E HA 0.392 4.685 4.350 -0.095 0.000 0.260 324 E C -0.976 175.785 176.600 0.269 0.000 0.880 324 E CA -0.720 55.867 56.400 0.311 0.000 0.765 324 E CB 0.922 30.758 29.700 0.226 0.000 1.174 324 E HN 0.187 nan 8.360 nan 0.000 0.417 325 K N 3.473 124.041 120.400 0.280 0.000 2.568 325 K HA 0.175 4.438 4.320 -0.095 0.000 0.273 325 K C -1.278 175.350 176.600 0.046 0.000 0.951 325 K CA -0.392 55.983 56.287 0.146 0.000 0.854 325 K CB 1.184 33.727 32.500 0.072 0.000 1.424 325 K HN 0.564 nan 8.250 nan 0.000 0.427 326 D N 1.220 121.653 120.400 0.056 0.000 2.947 326 D HA -0.184 4.400 4.640 -0.095 0.000 0.224 326 D C -0.839 175.342 176.300 -0.198 0.000 1.132 326 D CA 1.063 55.037 54.000 -0.044 0.000 0.801 326 D CB -1.310 39.408 40.800 -0.137 0.000 1.097 326 D HN 0.191 nan 8.370 nan 0.000 0.431 327 F N 0.483 120.466 119.950 0.055 0.000 2.422 327 F HA 0.624 5.138 4.527 -0.022 0.000 0.333 327 F C 0.718 176.592 175.800 0.123 0.000 1.095 327 F CA -0.797 57.266 58.000 0.105 0.000 1.038 327 F CB 1.650 40.839 39.000 0.314 0.000 1.156 327 F HN -0.086 nan 8.300 nan 0.000 0.483 328 I N 2.186 122.957 120.570 0.334 0.000 2.533 328 I HA 0.754 4.867 4.170 -0.095 0.000 0.290 328 I C -1.310 175.027 176.117 0.366 0.000 1.056 328 I CA -0.474 61.010 61.300 0.306 0.000 1.057 328 I CB 1.296 39.447 38.000 0.252 0.000 1.240 328 I HN 0.669 nan 8.210 nan 0.000 0.423 329 A N 6.387 129.402 122.820 0.325 0.000 2.337 329 A HA 0.800 5.063 4.320 -0.095 0.000 0.331 329 A C -1.670 176.065 177.584 0.251 0.000 1.137 329 A CA -0.380 51.855 52.037 0.330 0.000 0.807 329 A CB 1.234 20.514 19.000 0.466 0.000 1.250 329 A HN 0.602 nan 8.150 nan 0.000 0.468 330 F N 1.507 121.449 119.950 -0.014 0.000 2.579 330 F HA 0.548 5.013 4.527 -0.103 0.000 0.325 330 F C -0.815 174.992 175.800 0.013 0.000 1.162 330 F CA -1.341 56.541 58.000 -0.195 0.000 0.946 330 F CB 1.557 40.085 39.000 -0.786 0.000 1.211 330 F HN 0.692 nan 8.300 nan 0.000 0.447 331 C N 4.986 124.128 119.300 -0.263 0.000 2.396 331 C HA 0.795 5.199 4.460 -0.095 0.000 0.321 331 C C -0.790 173.844 174.990 -0.592 0.000 1.233 331 C CA -0.271 58.620 59.018 -0.211 0.000 1.440 331 C CB 0.412 28.266 27.740 0.191 0.000 2.110 331 C HN 0.856 nan 8.230 nan 0.000 0.473 332 S N 2.730 117.931 115.700 -0.833 0.000 2.478 332 S HA 0.581 4.994 4.470 -0.095 0.000 0.312 332 S C 0.565 174.892 174.600 -0.455 0.000 1.094 332 S CA -0.115 57.536 58.200 -0.915 0.000 1.081 332 S CB 1.041 63.197 63.200 -1.740 0.000 1.007 332 S HN 1.127 nan 8.310 nan 0.000 0.475 333 S N 2.520 118.036 115.700 -0.306 0.000 2.650 333 S HA 0.224 4.637 4.470 -0.095 0.000 0.240 333 S C 0.218 174.719 174.600 -0.164 0.000 1.007 333 S CA -0.451 57.639 58.200 -0.183 0.000 0.984 333 S CB 0.015 63.147 63.200 -0.113 0.000 0.910 333 S HN 0.589 nan 8.310 nan 0.000 0.509 334 T N 6.138 120.562 114.554 -0.216 0.000 2.834 334 T HA 0.329 4.623 4.350 -0.095 0.000 0.298 334 T C -2.389 172.239 174.700 -0.120 0.000 0.966 334 T CA -0.807 61.189 62.100 -0.173 0.000 1.141 334 T CB 0.735 69.466 68.868 -0.228 0.000 0.905 334 T HN 0.306 nan 8.240 nan 0.000 0.535 335 P HA 0.129 nan 4.420 nan 0.000 0.271 335 P C -0.483 176.790 177.300 -0.044 0.000 1.233 335 P CA -0.423 62.647 63.100 -0.050 0.000 0.789 335 P CB 0.638 32.313 31.700 -0.040 0.000 0.951 336 D N 1.267 121.652 120.400 -0.026 0.000 2.302 336 D HA 0.137 4.721 4.640 -0.095 0.000 0.248 336 D C -0.092 176.184 176.300 -0.040 0.000 1.094 336 D CA 0.179 54.163 54.000 -0.028 0.000 0.897 336 D CB 0.327 41.112 40.800 -0.024 0.000 1.200 336 D HN 0.247 nan 8.370 nan 0.000 0.429 337 N N 0.533 119.208 118.700 -0.042 0.000 2.419 337 N HA 0.184 4.867 4.740 -0.095 0.000 0.264 337 N C -0.596 174.850 175.510 -0.106 0.000 1.031 337 N CA -0.368 52.650 53.050 -0.053 0.000 0.951 337 N CB 1.383 39.854 38.487 -0.028 0.000 1.101 337 N HN 0.090 nan 8.380 nan 0.000 0.488 338 V N 1.330 121.135 119.914 -0.182 0.000 2.583 338 V HA 0.373 4.437 4.120 -0.095 0.000 0.287 338 V C 0.229 176.089 176.094 -0.391 0.000 1.051 338 V CA -0.624 61.444 62.300 -0.386 0.000 1.010 338 V CB 0.978 32.377 31.823 -0.708 0.000 0.988 338 V HN 0.741 nan 8.190 nan 0.000 0.478 339 S N 2.285 117.767 115.700 -0.363 0.000 2.498 339 S HA 0.400 4.814 4.470 -0.095 0.000 0.317 339 S C -0.232 174.202 174.600 -0.276 0.000 1.090 339 S CA -0.807 57.265 58.200 -0.214 0.000 1.089 339 S CB 0.731 63.924 63.200 -0.012 0.000 0.997 339 S HN 0.715 nan 8.310 nan 0.000 0.470 340 W N 1.619 122.929 121.300 0.017 0.000 2.770 340 W HA 0.186 4.790 4.660 -0.093 0.000 0.256 340 W C 2.379 178.869 176.519 -0.048 0.000 1.291 340 W CA -0.427 56.915 57.345 -0.004 0.000 1.396 340 W CB -0.020 29.437 29.460 -0.005 0.000 1.114 340 W HN 0.583 nan 8.180 nan 0.000 0.637 341 R N -0.503 120.040 120.500 0.071 0.000 2.090 341 R HA -0.054 4.229 4.340 -0.095 0.000 0.228 341 R C 0.072 176.142 176.300 -0.384 0.000 1.110 341 R CA 0.963 56.963 56.100 -0.165 0.000 0.973 341 R CB -0.362 29.785 30.300 -0.255 0.000 0.869 341 R HN 0.195 nan 8.270 nan 0.000 0.440 342 H N 0.377 119.467 119.070 0.034 0.000 2.340 342 H HA 0.300 4.799 4.556 -0.095 0.000 0.233 342 H C -2.254 173.060 175.328 -0.022 0.000 1.435 342 H CA -2.100 53.954 56.048 0.010 0.000 1.389 342 H CB 0.990 30.752 29.762 0.001 0.000 1.491 342 H HN 0.168 nan 8.280 nan 0.000 0.518 343 P HA 0.163 nan 4.420 nan 0.000 0.278 343 P C 0.369 177.688 177.300 0.032 0.000 1.266 343 P CA 0.008 63.110 63.100 0.004 0.000 0.807 343 P CB 1.747 33.490 31.700 0.072 0.000 1.094 344 T N -3.474 111.085 114.554 0.008 0.000 8.650 344 T HA -0.141 4.153 4.350 -0.095 0.000 0.321 344 T C 0.765 175.474 174.700 0.015 0.000 2.013 344 T CA 0.864 62.976 62.100 0.020 0.000 3.192 344 T CB -1.668 67.223 68.868 0.037 0.000 2.061 344 T HN 0.383 nan 8.240 nan 0.000 1.035 345 M N 1.606 121.215 119.600 0.016 0.000 2.226 345 M HA 0.518 4.941 4.480 -0.095 0.000 0.324 345 M C 1.477 177.779 176.300 0.003 0.000 1.112 345 M CA -0.553 54.755 55.300 0.013 0.000 1.176 345 M CB -0.355 32.258 32.600 0.020 0.000 1.430 345 M HN 0.381 nan 8.290 nan 0.000 0.462 346 G N 0.939 109.743 108.800 0.005 0.000 2.606 346 G HA2 0.342 4.246 3.960 -0.095 0.000 0.252 346 G HA3 0.342 4.246 3.960 -0.095 0.000 0.252 346 G C -0.110 174.805 174.900 0.025 0.000 1.206 346 G CA -0.497 44.611 45.100 0.013 0.000 0.861 346 G HN 0.845 nan 8.290 nan 0.000 0.561 347 S N -0.466 115.259 115.700 0.043 0.000 2.572 347 S HA 0.003 4.416 4.470 -0.095 0.000 0.279 347 S C 1.410 176.074 174.600 0.106 0.000 1.341 347 S CA -0.051 58.193 58.200 0.073 0.000 1.043 347 S CB 1.610 64.874 63.200 0.107 0.000 0.887 347 S HN 0.957 nan 8.310 nan 0.000 0.516 348 V N 3.471 123.466 119.914 0.134 0.000 2.490 348 V HA -0.058 4.005 4.120 -0.095 0.000 0.250 348 V C 1.714 178.001 176.094 0.322 0.000 1.061 348 V CA 2.156 64.577 62.300 0.201 0.000 1.064 348 V CB -1.146 30.810 31.823 0.221 0.000 0.670 348 V HN 0.914 nan 8.190 nan 0.000 0.461 349 F N 0.746 120.784 119.950 0.147 0.000 2.075 349 F HA -0.164 4.307 4.527 -0.094 0.000 0.297 349 F C 2.087 177.984 175.800 0.162 0.000 1.113 349 F CA 2.210 60.308 58.000 0.162 0.000 1.218 349 F CB -0.444 38.545 39.000 -0.019 0.000 0.984 349 F HN 0.133 nan 8.300 nan 0.000 0.472 350 I N 0.903 121.393 120.570 -0.133 0.000 2.226 350 I HA -0.180 3.933 4.170 -0.095 0.000 0.245 350 I C 2.819 178.873 176.117 -0.106 0.000 1.100 350 I CA 1.512 62.676 61.300 -0.227 0.000 1.374 350 I CB -2.298 35.672 38.000 -0.051 0.000 1.057 350 I HN 0.334 nan 8.210 nan 0.000 0.413 351 G N 0.532 109.327 108.800 -0.009 0.000 2.418 351 G HA2 -0.308 3.595 3.960 -0.095 0.000 0.217 351 G HA3 -0.308 3.595 3.960 -0.095 0.000 0.217 351 G C 1.892 176.814 174.900 0.036 0.000 1.158 351 G CA 0.860 45.969 45.100 0.015 0.000 0.771 351 G HN 0.231 nan 8.290 nan 0.000 0.545 352 R N -0.218 120.330 120.500 0.080 0.000 2.090 352 R HA 0.099 4.383 4.340 -0.095 0.000 0.228 352 R C 2.351 178.751 176.300 0.167 0.000 1.110 352 R CA 0.872 57.044 56.100 0.120 0.000 0.973 352 R CB -0.725 29.623 30.300 0.080 0.000 0.869 352 R HN 0.348 nan 8.270 nan 0.000 0.440 353 L N 0.216 121.459 121.223 0.033 0.000 2.027 353 L HA -0.015 4.268 4.340 -0.095 0.000 0.206 353 L C 1.920 178.845 176.870 0.092 0.000 1.074 353 L CA 1.737 56.612 54.840 0.059 0.000 0.745 353 L CB -0.453 41.519 42.059 -0.145 0.000 0.898 353 L HN 0.263 nan 8.230 nan 0.000 0.433 354 I N -0.441 120.141 120.570 0.019 0.000 2.163 354 I HA -0.310 3.803 4.170 -0.095 0.000 0.243 354 I C 2.425 178.551 176.117 0.016 0.000 1.085 354 I CA 1.556 62.860 61.300 0.008 0.000 1.347 354 I CB -0.405 37.582 38.000 -0.022 0.000 1.044 354 I HN 0.371 nan 8.210 nan 0.000 0.408 355 E N -0.175 120.040 120.200 0.025 0.000 2.085 355 E HA -0.266 4.027 4.350 -0.095 0.000 0.194 355 E C 2.112 178.662 176.600 -0.083 0.000 0.994 355 E CA 1.577 57.955 56.400 -0.037 0.000 0.801 355 E CB -0.151 29.529 29.700 -0.035 0.000 0.743 355 E HN 0.590 nan 8.360 nan 0.000 0.453 356 H N -0.655 118.435 119.070 0.033 0.000 2.372 356 H HA 0.029 4.529 4.556 -0.093 0.000 0.301 356 H C 2.029 177.420 175.328 0.105 0.000 1.065 356 H CA 1.001 57.127 56.048 0.131 0.000 1.364 356 H CB 0.145 30.038 29.762 0.219 0.000 1.406 356 H HN 0.047 nan 8.280 nan 0.000 0.521 357 M N 0.467 120.173 119.600 0.177 0.000 2.080 357 M HA -0.218 4.205 4.480 -0.095 0.000 0.260 357 M C 1.996 178.296 176.300 0.000 0.000 1.068 357 M CA 1.671 57.021 55.300 0.084 0.000 1.109 357 M CB -0.886 31.749 32.600 0.058 0.000 1.342 357 M HN 0.426 nan 8.290 nan 0.000 0.405 358 Q N -0.589 119.186 119.800 -0.041 0.000 2.096 358 Q HA -0.236 4.048 4.340 -0.095 0.000 0.204 358 Q C 2.003 177.914 176.000 -0.148 0.000 0.982 358 Q CA 1.716 57.468 55.803 -0.084 0.000 0.850 358 Q CB -0.173 28.511 28.738 -0.091 0.000 0.901 358 Q HN 0.432 nan 8.270 nan 0.000 0.422 359 E N -0.336 119.704 120.200 -0.267 0.000 2.112 359 E HA -0.124 4.169 4.350 -0.095 0.000 0.190 359 E C 0.504 176.805 176.600 -0.500 0.000 0.979 359 E CA 1.115 57.214 56.400 -0.502 0.000 0.814 359 E CB 0.191 29.363 29.700 -0.880 0.000 0.762 359 E HN 0.382 nan 8.360 nan 0.000 0.460 360 Y N -1.360 118.919 120.300 -0.036 0.000 2.500 360 Y HA 0.512 5.005 4.550 -0.095 0.000 0.246 360 Y C 1.527 177.400 175.900 -0.046 0.000 1.146 360 Y CA 0.065 58.147 58.100 -0.029 0.000 1.230 360 Y CB 0.008 38.462 38.460 -0.010 0.000 1.214 360 Y HN 0.113 nan 8.280 nan 0.000 0.526 361 A N -0.004 122.846 122.820 0.050 0.000 2.019 361 A HA -0.221 4.043 4.320 -0.095 0.000 0.219 361 A C 2.098 179.682 177.584 -0.000 0.000 1.164 361 A CA 1.872 53.902 52.037 -0.012 0.000 0.644 361 A CB -1.307 17.678 19.000 -0.025 0.000 0.805 361 A HN 0.665 nan 8.150 nan 0.000 0.449 362 C N -1.237 118.083 119.300 0.034 0.000 2.448 362 C HA 0.154 4.558 4.460 -0.095 0.000 0.280 362 C C 2.458 177.499 174.990 0.084 0.000 1.398 362 C CA 0.875 59.929 59.018 0.059 0.000 1.774 362 C CB -1.108 26.665 27.740 0.054 0.000 1.888 362 C HN 0.696 nan 8.230 nan 0.000 0.519 363 S N -2.083 113.684 115.700 0.111 0.000 2.628 363 S HA 0.317 4.730 4.470 -0.095 0.000 0.246 363 S C 0.169 174.876 174.600 0.178 0.000 1.062 363 S CA -0.070 58.213 58.200 0.138 0.000 1.028 363 S CB -0.388 62.893 63.200 0.134 0.000 0.985 363 S HN 0.616 nan 8.310 nan 0.000 0.551 364 C N 3.889 123.249 119.300 0.099 0.000 2.634 364 C HA 0.690 5.094 4.460 -0.095 0.000 0.313 364 C C -0.186 174.600 174.990 -0.340 0.000 1.198 364 C CA -1.354 57.627 59.018 -0.062 0.000 1.605 364 C CB 1.537 29.210 27.740 -0.111 0.000 2.196 364 C HN 0.650 nan 8.230 nan 0.000 0.486 365 D N 1.292 121.254 120.400 -0.730 0.000 2.377 365 D HA 0.122 4.705 4.640 -0.095 0.000 0.245 365 D C 1.241 177.188 176.300 -0.587 0.000 1.196 365 D CA -0.311 53.122 54.000 -0.945 0.000 0.962 365 D CB 1.034 41.198 40.800 -1.061 0.000 1.127 365 D HN 0.446 nan 8.370 nan 0.000 0.471 366 V N -1.499 118.061 119.914 -0.590 0.000 2.453 366 V HA -0.188 3.875 4.120 -0.095 0.000 0.247 366 V C 2.153 177.666 176.094 -0.968 0.000 1.048 366 V CA 1.607 63.462 62.300 -0.742 0.000 1.049 366 V CB -0.748 30.641 31.823 -0.724 0.000 0.672 366 V HN 0.638 nan 8.190 nan 0.000 0.457 367 E N 0.887 120.716 120.200 -0.618 0.000 2.086 367 E HA -0.350 3.943 4.350 -0.095 0.000 0.200 367 E C 2.201 178.599 176.600 -0.337 0.000 1.012 367 E CA 2.517 58.670 56.400 -0.412 0.000 0.812 367 E CB -0.221 29.366 29.700 -0.188 0.000 0.743 367 E HN 0.820 nan 8.360 nan 0.000 0.453 368 E N 0.153 120.163 120.200 -0.317 0.000 2.150 368 E HA -0.073 4.220 4.350 -0.095 0.000 0.193 368 E C 2.192 178.648 176.600 -0.239 0.000 0.985 368 E CA 0.818 57.074 56.400 -0.240 0.000 0.814 368 E CB -0.197 29.361 29.700 -0.236 0.000 0.752 368 E HN 0.343 nan 8.360 nan 0.000 0.466 369 I N -0.154 120.234 120.570 -0.305 0.000 2.315 369 I HA -0.209 3.905 4.170 -0.095 0.000 0.248 369 I C 1.454 177.523 176.117 -0.080 0.000 1.117 369 I CA 0.510 61.705 61.300 -0.175 0.000 1.404 369 I CB -0.234 37.674 38.000 -0.153 0.000 1.071 369 I HN 0.121 nan 8.210 nan 0.000 0.419 370 F N 0.955 120.703 119.950 -0.336 0.000 2.171 370 F HA -0.151 4.318 4.527 -0.096 0.000 0.300 370 F C 2.640 178.280 175.800 -0.268 0.000 1.090 370 F CA 1.121 58.754 58.000 -0.611 0.000 1.293 370 F CB -1.175 37.261 39.000 -0.940 0.000 1.013 370 F HN 0.062 nan 8.300 nan 0.000 0.486 371 R N 1.048 121.561 120.500 0.021 0.000 2.096 371 R HA -0.137 4.147 4.340 -0.095 0.000 0.235 371 R C 1.972 178.308 176.300 0.060 0.000 1.127 371 R CA 1.321 57.453 56.100 0.053 0.000 0.968 371 R CB -0.145 30.152 30.300 -0.004 0.000 0.861 371 R HN 0.194 nan 8.270 nan 0.000 0.440 372 K N 0.125 120.506 120.400 -0.033 0.000 2.217 372 K HA -0.027 4.236 4.320 -0.095 0.000 0.202 372 K C 2.002 178.514 176.600 -0.146 0.000 1.051 372 K CA 0.985 57.237 56.287 -0.058 0.000 0.952 372 K CB 0.154 32.565 32.500 -0.148 0.000 0.736 372 K HN 0.066 nan 8.250 nan 0.000 0.453 373 V N 1.448 121.234 119.914 -0.212 0.000 2.295 373 V HA -0.237 3.826 4.120 -0.095 0.000 0.246 373 V C 2.295 178.466 176.094 0.128 0.000 1.049 373 V CA 1.602 63.761 62.300 -0.235 0.000 1.024 373 V CB -0.461 31.466 31.823 0.172 0.000 0.648 373 V HN 0.288 nan 8.190 nan 0.000 0.447 374 R N -1.024 119.662 120.500 0.310 0.000 2.091 374 R HA -0.199 4.084 4.340 -0.095 0.000 0.238 374 R C 2.259 178.719 176.300 0.266 0.000 1.136 374 R CA 2.104 58.416 56.100 0.353 0.000 0.959 374 R CB -0.563 29.913 30.300 0.293 0.000 0.856 374 R HN 0.531 nan 8.270 nan 0.000 0.437 375 F N 1.624 121.610 119.950 0.060 0.000 2.126 375 F HA -0.272 4.197 4.527 -0.097 0.000 0.299 375 F C 2.618 178.434 175.800 0.026 0.000 1.096 375 F CA 1.897 59.919 58.000 0.037 0.000 1.255 375 F CB -0.273 38.730 39.000 0.005 0.000 0.997 375 F HN 0.029 nan 8.300 nan 0.000 0.479 376 S N -0.512 115.244 115.700 0.094 0.000 2.419 376 S HA -0.220 4.193 4.470 -0.095 0.000 0.233 376 S C 1.586 176.074 174.600 -0.187 0.000 1.016 376 S CA 1.046 59.212 58.200 -0.057 0.000 0.974 376 S CB -1.174 61.965 63.200 -0.101 0.000 0.786 376 S HN 0.301 nan 8.310 nan 0.000 0.492 377 F N 1.779 121.747 119.950 0.029 0.000 2.732 377 F HA 0.427 4.897 4.527 -0.094 0.000 0.303 377 F C 2.034 177.812 175.800 -0.037 0.000 1.110 377 F CA -0.684 57.325 58.000 0.015 0.000 1.355 377 F CB -0.361 38.666 39.000 0.046 0.000 1.081 377 F HN 0.325 nan 8.300 nan 0.000 0.565 378 E N 0.029 120.241 120.200 0.021 0.000 2.047 378 E HA -0.136 4.157 4.350 -0.095 0.000 0.191 378 E C 0.651 177.230 176.600 -0.035 0.000 0.987 378 E CA 0.775 57.142 56.400 -0.055 0.000 0.799 378 E CB 0.153 29.701 29.700 -0.252 0.000 0.752 378 E HN 0.111 nan 8.360 nan 0.000 0.449 379 Q N 2.073 121.845 119.800 -0.047 0.000 2.344 379 Q HA 0.217 4.501 4.340 -0.095 0.000 0.253 379 Q C -2.232 173.785 176.000 0.028 0.000 1.050 379 Q CA -1.791 54.001 55.803 -0.018 0.000 0.912 379 Q CB 0.860 29.579 28.738 -0.031 0.000 1.258 379 Q HN 0.202 nan 8.270 nan 0.000 0.443 380 P HA 0.004 nan 4.420 nan 0.000 0.271 380 P C -0.109 177.219 177.300 0.046 0.000 1.216 380 P CA -0.150 62.977 63.100 0.046 0.000 0.776 380 P CB 0.842 32.555 31.700 0.021 0.000 0.881 381 D N 0.968 121.407 120.400 0.065 0.000 2.475 381 D HA 0.093 4.676 4.640 -0.095 0.000 0.286 381 D C 1.549 177.871 176.300 0.036 0.000 1.205 381 D CA -0.291 53.741 54.000 0.054 0.000 1.092 381 D CB -0.430 40.415 40.800 0.076 0.000 1.147 381 D HN 0.332 nan 8.370 nan 0.000 0.575 382 G N -0.490 108.330 108.800 0.033 0.000 2.628 382 G HA2 -0.264 3.639 3.960 -0.095 0.000 0.217 382 G HA3 -0.264 3.639 3.960 -0.095 0.000 0.217 382 G C 0.862 175.767 174.900 0.009 0.000 1.240 382 G CA 0.906 46.018 45.100 0.020 0.000 0.792 382 G HN 0.502 nan 8.290 nan 0.000 0.593 383 R N 1.189 121.692 120.500 0.006 0.000 2.202 383 R HA 0.570 4.854 4.340 -0.095 0.000 0.334 383 R C -0.083 176.194 176.300 -0.038 0.000 1.036 383 R CA -0.165 55.923 56.100 -0.020 0.000 0.878 383 R CB 0.376 30.661 30.300 -0.025 0.000 1.067 383 R HN 0.256 nan 8.270 nan 0.000 0.457 384 A N 5.365 128.154 122.820 -0.052 0.000 2.451 384 A HA 0.263 4.526 4.320 -0.095 0.000 0.266 384 A C -0.537 176.948 177.584 -0.166 0.000 1.119 384 A CA -0.228 51.764 52.037 -0.074 0.000 0.786 384 A CB 0.227 19.197 19.000 -0.051 0.000 1.061 384 A HN 0.704 nan 8.150 nan 0.000 0.503 385 Q N 1.706 121.337 119.800 -0.282 0.000 2.333 385 Q HA 0.578 4.862 4.340 -0.095 0.000 0.267 385 Q C -1.300 174.438 176.000 -0.437 0.000 1.012 385 Q CA -0.481 54.993 55.803 -0.548 0.000 0.824 385 Q CB 2.035 30.021 28.738 -1.253 0.000 1.290 385 Q HN 0.701 nan 8.270 nan 0.000 0.449 386 M N 4.077 123.494 119.600 -0.305 0.000 2.060 386 M HA 0.284 4.707 4.480 -0.095 0.000 0.231 386 M C -2.710 173.502 176.300 -0.146 0.000 0.936 386 M CA -1.594 53.629 55.300 -0.129 0.000 0.981 386 M CB 1.311 33.881 32.600 -0.050 0.000 2.216 386 M HN 0.168 nan 8.290 nan 0.000 0.399 387 P HA 0.378 nan 4.420 nan 0.000 0.275 387 P C -0.848 176.423 177.300 -0.050 0.000 1.227 387 P CA -0.059 62.849 63.100 -0.321 0.000 0.781 387 P CB 0.490 31.785 31.700 -0.676 0.000 0.906 388 T N -0.818 113.680 114.554 -0.094 0.000 2.837 388 T HA 0.360 4.653 4.350 -0.095 0.000 0.285 388 T C 0.164 174.927 174.700 0.105 0.000 0.984 388 T CA -0.611 61.495 62.100 0.010 0.000 1.049 388 T CB 0.287 69.094 68.868 -0.101 0.000 0.947 388 T HN 0.217 nan 8.240 nan 0.000 0.472 389 T N 3.937 118.588 114.554 0.161 0.000 2.832 389 T HA 0.387 4.680 4.350 -0.095 0.000 0.296 389 T C -0.171 174.465 174.700 -0.107 0.000 0.968 389 T CA -0.503 61.682 62.100 0.141 0.000 1.107 389 T CB 0.432 69.412 68.868 0.186 0.000 0.916 389 T HN 0.601 nan 8.240 nan 0.000 0.517 390 E N 1.809 121.868 120.200 -0.235 0.000 2.367 390 E HA 0.354 4.647 4.350 -0.095 0.000 0.273 390 E C -0.247 176.094 176.600 -0.430 0.000 0.903 390 E CA -0.984 55.064 56.400 -0.586 0.000 0.764 390 E CB 1.712 30.550 29.700 -1.437 0.000 1.252 390 E HN 0.488 nan 8.360 nan 0.000 0.446 391 R N 0.102 120.305 120.500 -0.495 0.000 3.251 391 R HA -0.137 4.146 4.340 -0.095 0.000 0.249 391 R C -0.582 175.661 176.300 -0.095 0.000 0.949 391 R CA 0.189 56.078 56.100 -0.353 0.000 0.645 391 R CB -1.732 28.268 30.300 -0.501 0.000 1.065 391 R HN 0.198 nan 8.270 nan 0.000 0.452 392 V N 1.402 121.272 119.914 -0.072 0.000 2.389 392 V HA 0.094 4.157 4.120 -0.095 0.000 0.264 392 V C 1.496 177.611 176.094 0.035 0.000 1.049 392 V CA 0.726 63.048 62.300 0.036 0.000 0.932 392 V CB 1.395 33.231 31.823 0.023 0.000 1.011 392 V HN 0.472 nan 8.190 nan 0.000 0.475 393 T N 2.214 116.834 114.554 0.110 0.000 3.228 393 T HA 0.388 4.681 4.350 -0.095 0.000 0.278 393 T C 0.181 174.945 174.700 0.107 0.000 1.014 393 T CA -0.339 61.815 62.100 0.090 0.000 0.904 393 T CB -0.284 68.658 68.868 0.124 0.000 1.110 393 T HN 0.293 nan 8.240 nan 0.000 0.541 394 L N 2.797 124.094 121.223 0.124 0.000 2.499 394 L HA 0.194 4.477 4.340 -0.095 0.000 0.273 394 L C 1.955 178.889 176.870 0.106 0.000 1.195 394 L CA 0.110 55.055 54.840 0.176 0.000 0.882 394 L CB 0.635 42.808 42.059 0.191 0.000 1.133 394 L HN 0.476 nan 8.230 nan 0.000 0.483 395 T N -0.193 114.416 114.554 0.091 0.000 3.022 395 T HA 0.205 4.498 4.350 -0.095 0.000 0.250 395 T C 0.827 175.437 174.700 -0.150 0.000 1.060 395 T CA -0.117 61.960 62.100 -0.039 0.000 1.013 395 T CB 0.361 69.198 68.868 -0.052 0.000 0.982 395 T HN 0.544 nan 8.240 nan 0.000 0.508 396 R N -0.908 119.421 120.500 -0.285 0.000 2.855 396 R HA 0.672 4.955 4.340 -0.095 0.000 0.266 396 R C -1.127 175.102 176.300 -0.117 0.000 1.034 396 R CA -0.883 54.992 56.100 -0.375 0.000 0.944 396 R CB 1.329 31.098 30.300 -0.886 0.000 1.219 396 R HN 0.112 nan 8.270 nan 0.000 0.474 397 C N 1.544 120.846 119.300 0.003 0.000 2.527 397 C HA 0.295 4.698 4.460 -0.095 0.000 0.396 397 C C -0.316 174.870 174.990 0.327 0.000 1.289 397 C CA -0.265 58.814 59.018 0.101 0.000 2.047 397 C CB -0.522 27.253 27.740 0.058 0.000 2.568 397 C HN 0.485 nan 8.230 nan 0.000 0.573 398 F N 4.620 124.613 119.950 0.072 0.000 2.334 398 F HA 0.471 4.940 4.527 -0.097 0.000 0.367 398 F C -0.607 175.114 175.800 -0.133 0.000 1.115 398 F CA -1.368 56.705 58.000 0.122 0.000 1.116 398 F CB -0.335 38.679 39.000 0.024 0.000 1.230 398 F HN 0.575 nan 8.300 nan 0.000 0.484 399 Y N 5.702 126.041 120.300 0.065 0.000 2.361 399 Y HA 0.266 4.761 4.550 -0.092 0.000 0.332 399 Y C 0.746 176.379 175.900 -0.445 0.000 1.101 399 Y CA -0.781 57.069 58.100 -0.415 0.000 1.137 399 Y CB 1.425 39.419 38.460 -0.775 0.000 1.207 399 Y HN 0.357 nan 8.280 nan 0.000 0.463 400 L N 2.491 123.505 121.223 -0.348 0.000 2.477 400 L HA 0.090 4.373 4.340 -0.095 0.000 0.220 400 L C 0.158 177.118 176.870 0.150 0.000 1.106 400 L CA 0.425 55.198 54.840 -0.112 0.000 0.851 400 L CB -1.047 40.938 42.059 -0.124 0.000 0.994 400 L HN 0.742 nan 8.230 nan 0.000 0.462 401 F N 0.349 120.391 119.950 0.154 0.000 2.829 401 F HA -0.180 4.291 4.527 -0.094 0.000 0.237 401 F C -1.624 174.281 175.800 0.174 0.000 1.017 401 F CA -0.771 57.333 58.000 0.173 0.000 0.882 401 F CB -1.938 37.141 39.000 0.131 0.000 0.795 401 F HN 0.155 nan 8.300 nan 0.000 0.848 402 P HA 0.244 nan 4.420 nan 0.000 0.265 402 P C 1.114 178.445 177.300 0.051 0.000 1.193 402 P CA 1.582 64.750 63.100 0.113 0.000 0.765 402 P CB 1.283 33.014 31.700 0.052 0.000 0.823 403 G N 1.965 110.739 108.800 -0.045 0.000 2.317 403 G HA2 -0.183 3.720 3.960 -0.095 0.000 0.227 403 G HA3 -0.183 3.720 3.960 -0.095 0.000 0.227 403 G C 0.055 174.745 174.900 -0.349 0.000 1.042 403 G CA 0.018 44.985 45.100 -0.223 0.000 0.623 403 G HN 0.691 nan 8.290 nan 0.000 0.509 404 H N 0.000 119.091 119.070 0.035 0.000 2.539 404 H HA 0.000 4.499 4.556 -0.095 0.000 0.296 404 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 404 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496